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1-(4-Chloro-butano-yl)-3-(2-nitro-phen-yl)thio-urea.

ABSTRACT: The asymmetric unit of the title compound, C(11)H(12)ClN(3)O(3)S, contains two independent mol-ecules with different conformations in which the benzene ring and the thio-urea fragment form dihedral angles of 87.28?(12) and 66.44?(10)°. The O atom of the thio-amide group is involved in bifurcated N-H?O intra- and inter-molecular hydrogen bonding; the latter inter-action links the independent mol-ecules into a dimer. In the crystal, N-H?S inter-actions link the mol-ecules into chains propagating along the c axis.

SUBMITTER: Ngah N

PROVIDER: S-EPMC3379376 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

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1-(4-Chloro-butano-yl)-3-(2-nitro-phen-yl)thio-urea.

Ngah Nurziana N Kadir Maisara M Yamin Bohari M BM Yusof M Sukeri M MS

Acta crystallographica. Section E, Structure reports online 20120519 Pt 6

The asymmetric unit of the title compound, C(11)H(12)ClN(3)O(3)S, contains two independent mol-ecules with different conformations in which the benzene ring and the thio-urea fragment form dihedral angles of 87.28 (12) and 66.44 (10)°. The O atom of the thio-amide group is involved in bifurcated N-H⋯O intra- and inter-molecular hydrogen bonding; the latter inter-action links the independent mol-ecules into a dimer. In the crystal, N-H⋯S inter-actions link the mol-ecules into chains propagating a ...[more]

PMID: 22719574

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1-(4-Chloro-butano-yl)-3-(3-chloro-phen-yl)thio-urea.

Project description:The two independent mol-ecules in the asymmetric unit of the title compound, C11H12Cl2N2OS, exhibit different conformations, with the benzene ring and the N2CS thio-urea group forming dihedral angles of 87.40?(18) and 69.42?(15)°. An intra-molecular N-H?O hydrogen bond is present in each mol-ecule. Two further N-H?O hydrogen bonds link the independent mol-ecules into a dimer. In the crystal, the dimers are linked by N-H?S and C-H?S hydrogen bonds, forming chains parallel to the c axis.

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1-(4-Chloro-butano-yl)-3-(2-chloro-phen-yl)thio-urea.

Project description:The asymmetric unit of the title compound, C(11)H(12)Cl(2)N(2)OS, contains two crystallographically independent mol-ecules with different conformations: the benzene ring and the thio-urea fragment form dihedral angles of 74.32?(11) and 89.39?(11)°. One amino group in each mol-ecule is involved in intra-molecular N-H?O and inter-molecular N-H?O hydrogen bonding: the latter links pairs of independent mol-ecules into dimers. In the crystal, weak N-H?S inter-actions link these dimers into chains propagating along the c axis.

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1-(2-Bromo-phen-yl)-3-(4-chloro-butano-yl)thio-urea.

Project description:The asymmetric unit of the title compound, C(11)H(12)BrClN(2)OS, consists of two crystallographically independent mol-ecules. In each mol-ecule, the butano-ylthio-urea unit is nearly planar, with maximum deviations of 0.1292?(19) and 0.3352?(18)?Å from the mean plane defined by nine non-H atoms, and is twisted relative to the terminal benzene ring with dihedral angles of 69.26?(7) and 82.41?(7)°. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif in each butano-ylthio-urea unit. In the crystal, N-H?O hydrogen bonds link the two independent mol-ecules together, forming an R(2) (2)(12) ring motif. The mol-ecules are further connected into a tape along the c axis via N-H?S and C-H?S hydrogen bonds.

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N-(4-Chloro-butano-yl)-N'-[2-(trifluoro-meth-yl)phen-yl]thio-urea.

Project description:In the title compound, C(12)H(12)ClF(3)N(2)OS, the dihedral angle between the benzene ring and the thio-urea fragment is 69.41 (5)°. The thio-urea N-H atoms adopt an anti conformation, such that one of them forms an intra-molecular N-H⋯O hydrogen bond, generating an S(6) ring. In the crystal, both N-H groups form inversion dimers, one via a pair of N-H⋯S hydrogen bonds and one via a pair of N-H⋯O hydrogen bonds. These lead to R(2) (2)(8) and R(2) (2)(12) loops, respectively. Weak C-H⋯Cl, C-H⋯F, C-H⋯S and π-π [centroid-centroid separation = 3.7098 (6)Å and slippage = 1.853 Å] inter-actions also occur.

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N-(4-Chloro-butano-yl)-N'-phenyl-thio-urea.

Project description:The asymmetric unit of the title compound, C(11)H(13)ClN(2)OS, contains two independent mol-ecules. Both mol-ecules maintain a trans-cis configuration with respect to the position of the carbonyl group and the benzene ring against the thione group across the C-N bonds. The mol-ecules are stabilized by intra-molecular N-H?O hydrogen bonds. In the crystal, the mol-ecules are linked by inter-molecular N-H?S, N-H?O and C-H?S hydrogen bonds into chains along the c axis. C-H?? inter-actions further stabilize the crystal structure.

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1-(Biphenyl-4-ylcarbon-yl)-3-(2-chloro-4-nitro-phen-yl)thio-urea.

Project description:The benzene rings of the biphenyl group in the title compound, C(20)H(14)ClN(3)O(3)S, are nearly coplanar [maximum deviation = 0.20?(3)?Å]. The mean plane of the biphenyl group forms a dihedral angle of 5.24?(7)° with the aromatic ring of the nitro-chloro-benzene group. Intra-molecular N-H?Cl, N-H?O and C-H?S hydrogen bonds stabilize the cis-trans conformation of the mol-ecule. In the crystal, mol-ecules are linked by C-H?O and C-H?S hydrogen bonds into mutually inter-woven corrugated layers parallel to (10-2).

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1-(3-Chloro-phen-yl)thio-urea.

Project description:In the title compound, C(7)H(7)ClN(2)S, the thio-urea N-C(=S)-N plane forms a dihedral angle of 64.80?(6)° with the benzene ring. In the crystal, mol-ecules are linked via inter-molecular N-H?S and N-H?Cl hydrogen bonds into a sheet extending parallel to the (101) plane.

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1-(3-Chloro-phen-yl)-3-(4-nitro-phen-yl)urea.

Project description:In the title compound, C(13)H(10)ClN(3)O(3), prepared by the reaction of 1-chloro-3-isocyanato-benzene with 4-nitro-benzenamine, the two substituent benzene rings are roughly coplanar [inter-ring dihedral angle = 8.70?(7)°]. In the crystal, mol-ecules make cyclic inter-molecular associations through two urea-nitro N-H?O hydrogen bonds, forming a chain structure [give chain direction] in which there are also weak inter-molecular C-H?Cl inter-actions. The urea O atom has only intra-molecular aromatic ring C-H?O associations.

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1-(2-Nitro-phen-yl)-3-phenyl-thio-urea.

Project description:The title compound, C(13)H(11)N(3)O(2)S, was prepared by reaction of 2-nitro-benzenamine, KOH and 1-isothio-cyanato-benzene in an ethanol solution at room temperature. The dihedral angles formed between the thiourea plane and the phenyl rings are 61.9 and 31.0°. The dihedral angle between the two phenyl rings is 78.1°. In the crystal structure, there are weak inter-molecular N-H?S and C-H?S hydrogen-bonding inter-actions.

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