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4-Bromo-thio-benzamide.

ABSTRACT: The title compound, C(7)H(6)BrNS, crystallizes with two mol-ecules in the asymmetric unit. The dihedral angles between the aromatic ring and the thio-amide fragment are 23.6?(4) and 20.5?(3)° in the two mol-ecules. In the crystal, there are inter-molecular N-H?S hydrogen-bonding inter-actions between the amine group and the S atoms.

SUBMITTER: Khan MU

PROVIDER: S-EPMC2969588 | biostudies-literature | 2009 May

REPOSITORIES: biostudies-literature

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4-Bromo-thio-benzamide.

Khan Mahmood-Ul-Hassan MU Hameed Shahid S Akhtar Tashfeen T Masuda Jason D JD

Acta crystallographica. Section E, Structure reports online 20090520 Pt 6

The title compound, C(7)H(6)BrNS, crystallizes with two mol-ecules in the asymmetric unit. The dihedral angles between the aromatic ring and the thio-amide fragment are 23.6 (4) and 20.5 (3)° in the two mol-ecules. In the crystal, there are inter-molecular N-H⋯S hydrogen-bonding inter-actions between the amine group and the S atoms. ...[more]

PMID: 21583187

Similar Datasets

Crystal structure and Hirshfeld surface analysis of N-(2-chloro-phenyl-carbamo-thio-yl)-4-fluoro-benzamide and N-(4-bromo-phenyl-carbamo-thio-yl)-4-fluoro-benzamide.

Project description:The title compounds, C14H10ClFN2OS (1) and C14H10BrFN2OS (2), were synthesized by two-step reactions. The dihedral angles between the aromatic rings are 31.99?(3) and 9.17?(5)° for 1 and 2, respectively. Compound 1 features an intra-molecular bifurcated N-H?(O,Cl) link due to the presence of the ortho-Cl atom on the benzene ring, whereas 2 features an intra-molecular N-H?O hydrogen bond. In the crystal of 1, inversion dimers linked by pairs of N-H?S hydrogen bonds generate R 2 2(8) loops. The extended structure of 2 features the same motif but an additional weak C-H?S inter-action links the inversion dimers into [100] double columns. Hirshfeld surface analyses indicate that the most important contributors towards the crystal packing are H?H (26.6%), S?H/H.·S (13.8%) and Cl?H/H?Cl (9.5%) contacts for 1 and H?H (19.7%), C?H/H?C (14.8%) and Br?H/H?Br (12.4%) contacts for 2.

| S-EPMC6659326 | biostudies-literature

4-Bromo-N-phenyl-benzamide.

Project description:The mol-ecule of the title benzamide derivative, C(13)H(10)BrNO, is twisted with the dihedral angle between the phenyl and 4-bromo-phenyl rings being 58.63?(9)°. The central N-C=O plane makes dihedral angles of 30.2?(2) and 29.2?(2)° with the phenyl and 4-bromo-phenyl rings, respectively. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds into chains along [100]. C-H?? contacts combine with the N-H?O hydrogen bonds, to form a three-dimensional network.

| S-EPMC3344194 | biostudies-literature

2-Bromo-N-(dibenzyl-carbamothioyl)benzamide.

Project description:The 2-bromo-benzoyl group in the title compound, C(22)H(19)BrN(2)OS, adopts an E conformation with respect to the thiono S atom across the N-C bond. In the crystal structure, the mol-ecule is stablized by N-H?O inter-molecular hydrogen bonds, forming a one-dimensional chain along the b axis.

| S-EPMC3089282 | biostudies-literature

4-Bromo-N-(diisopropoxyphosphor-yl)benzamide.

Project description:In the title compound, C(13)H(19)BrNO(4)P, the crystal structure is stabilized by inter-molecular N-H?O hydrogen bonds between the phosphoryl O atom and the amide N atom which link the mol-ecules into centrosymmetric dimers. These dimers are further packed into stacks along the c axis by inter-molecular C-H?O and C-H?? inter-actions.

| S-EPMC2971034 | biostudies-literature

3-Methyl-thio-benzamide.

Project description:In the title compound, C(8)H(9)NS, the dihedral angle between the aromatic ring and the thio-amide fragment is 36.0?(2)°. There are ?-stacking inter-actions between coplanar aryl fragments, with a centroid-centroid separation of 3.658?(2)?Å. In addition, there are inter-molecular hydrogen bonds between the amino group and the S atoms.

| S-EPMC2969531 | biostudies-other

4-Bromo-N-(diethyl-carbamothio-yl)-benzamide.

Project description:The synthesis of the title compound, C(12)H(15)BrN(2)OS, involves the reaction of 4-bromo-benzoyl chloride with potassium thio-cyanate in dry acetone, followed by condensation of 4-bromo-benzoyl isothio-cyanate with diethyl-amine. The carbonyl and thio-carbonyl bond lengths indicate that these correspond to double bonds. The short C-N bond lengths reveal the effects of resonance in this part of the mol-ecule. The conformation of the mol-ecule with respect to the thio-carbonyl and carbonyl units is twisted, with torsion angles of -5.7?(3) and 87.2?(2)°. The N atom of the diethyl-amine group is sp(2)-hybridized: the sum of the angles around the N atom is 359.97?(14)°. The two diethyl groups are twisted in + and - anti-periplanar conformations with angles of -179.89 and 179.92°. In the crystal structure, the mol-ecules form infinite chains via an inter-molecular N-H?O inter-action.

| S-EPMC2968358 | biostudies-literature

Crystal structures of N-[(4-phenyl-thia-zol-2-yl)carbamo-thio-yl]benzamide and N-{[4-(4-bromo-phen-yl)thia-zol-2-yl]carbamo-thio-yl}benzamide from synchrotron X-ray diffraction.

Project description:The title compounds, C17H13N3OS2, (I), and C17H12BrN3OS2, (II), are potential active pharmaceutical ingredients. Compound (I) comprises two almost planar fragments. The first is the central (carbamo-thio-yl)amide (r.m.s. deviation = 0.038?Å), and the second consists of the thia-zole and two phenyl rings (r.m.s. deviation = 0.053?Å). The dihedral angle between these planes is 15.17?(5)°. Unlike (I), compound (II) comprises three almost planar fragments. The first is the central N-(thia-zol-2-ylcarbamo-thio-yl)amide (r.m.s. deviation = 0.084?Å), and the two others comprise the bromo-phenyl and phenyl substituents, respectively. The dihedral angles between the central and two terminal planar fragments are 21.58?(7) and 17.90?(9)°, respectively. Both (I) and (II) feature an intra-molecular N-H?O hydrogen bond, which closes an S(6) ring. In the crystal of (I), mol-ecules form hydrogen-bonded layers parallel to (100) mediated by N-H?S and C-H?O hydrogen bonds. In the crystal of (II), mol-ecules form a three-dimensional framework mediated by N-H?Br and C-H?O hydrogen bonds, as well as secondary S?Br [3.3507?(11)?Å] and S?S [3.4343?(14)?Å] inter-actions.

| S-EPMC5120721 | biostudies-literature

4-Bromo-N-(di-n-propyl-carbamothioyl)-benzamide.

Project description:The synthesis of the title compound, C(14)H(19)BrN(2)OS, involves the reaction of 4-bromo-benzoyl chloride with potassium thio-cyanate in acetone followed by condensation of the resulting 4-bromo-benzoyl isothio-cyanate with di-n-propyl-amine. Typical thio-urea carbonyl and thio-carbonyl double bonds, as well as shortened C-N bonds, are observed in the title compound. The short C-N bond lengths in the centre of the mol-ecule reveal the effects of resonance in this part of the mol-ecule. The asymmetric unit of the title compound contains two crystallographically independent mol-ecules, A and B. There is very little difference between the bond lengths and angles of these mol-ecules. In mol-ecule B, one di-n-propyl group is twisted in a -anti-periplanar conformation with C-C-C-H = -179.1?(3)° and the other adopts a -synclinal conformation with C-C-C-H = -56.7?(4)°; in mol-ecule A the two di-n-propyl groups are twisted in + and -anti-periplanar conformations, with C-C-C-H = -179.9?(3) and 178.2?(3)°, respectively. In the crystal, the mol-ecules are linked into dimeric pairs via pairs of N-H?S hydrogen bonds.

| S-EPMC2968555 | biostudies-literature

N-(3-Bromo-phen-yl)-3,4,5-trimethoxy-benzamide.

Project description:In the title compound, C(16)H(16)BrNO(4), the dihedral between the planes of the aromatic rings is 7.74?(18)°. The amide group is tilted with respect to the bromo- and meth-oxy-substituted aromatic rings by 36.3?(8) and 35.2?(8)°, respectively. The meta-meth-oxy groups are essentially in-plane with the aromatic ring [dihedral angles CH(3)-O-C-C = -4.6?(4) and -2.5?(4)°]. The para-meth-oxy group is markedly displaced from the ring plane [dihedral angle CH(3)-O-C-C = -72.5?(4)°]. The crystal packing is stabilized by N-H?O hydrogen bonds linking the mol-ecules into chains running along the b axis.

| S-EPMC2969324 | biostudies-literature

N-(4-Bromo-phen-yl)-3,5-dinitro-benzamide.

Project description:The title mol-ecule, C(13)H(8)BrN(3)O(5), is slightly twisted, with the dihedral angle between the two benzene rings being 5.9?(1)°. In the crystal, N-H?O hydrogen bonds link the mol-ecules into one-dimensional chains running along [101]. Further stabilization of the crystal structure is provided by ?-? inter-actions [shortest centroid-centroid distance = 3.6467?(17)?Å].

| S-EPMC3254366 | biostudies-literature

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