3-(2-carbamothioyl-3-chloroanilino)benzamide

C14H12ClN3OS — CID 107811431

IUPAC3-(2-carbamothioyl-3-chloroanilino)benzamide
SMILESNC(=O)c1cccc(Nc2cccc(Cl)c2C(N)=S)c1
InChIInChI=1S/C14H12ClN3OS/c15-10-5-2-6-11(12(10)14(17)20)18-9-4-1-3-8(7-9)13(16)19/h1-7,18H,(H2,16,19)(H2,17,20)
InChIKeyYXNHXQJJVVVGNP-UHFFFAOYSA-N
MW305.79 g/mol
LogP2.82
Rot. Bonds4

About 3-(2-carbamothioyl-3-chloroanilino)benzamide

3-(2-carbamothioyl-3-chloroanilino)benzamide (PubChem CID 107811431) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 3-(2-carbamothioyl-3-chloroanilino)benzamide.

Molecular Properties

Compound Name3-(2-carbamothioyl-3-chloroanilino)benzamide
PubChem CID107811431
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name3-(2-carbamothioyl-3-chloroanilino)benzamide
SMILESNC(=O)c1cccc(Nc2cccc(Cl)c2C(N)=S)c1
InChIInChI=1S/C14H12ClN3OS/c15-10-5-2-6-11(12(10)14(17)20)18-9-4-1-3-8(7-9)13(16)19/h1-7,18H,(H2,16,19)(H2,17,20)
InChIKeyYXNHXQJJVVVGNP-UHFFFAOYSA-N
XLogP2.82
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 62501590
2-chloro-6-(3-ethoxyanilino)benzenecarbothioamide
CID 62497351
N-(3-carbamothioylphenyl)-2,6-dichlorobenzamide
CID 29040184
2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide
CID 62501088
3-(2-bromo-4-carbamothioylanilino)benzamide
CID 107811417
2-chloro-6-(3-chloro-2-fluoroanilino)benzenecarbothioamide
CID 62502117
2-chloro-6-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 62501422
2-amino-3-(3-carbamoylanilino)benzoic acid
CID 107809791
2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide
CID 62501097
3-[[2-(2-chloroanilino)acetyl]amino]benzamide
CID 54810533
2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate
CID 83204135
2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide
CID 62501918

Frequently Asked Questions

What is the IUPAC name of 3-(2-carbamothioyl-3-chloroanilino)benzamide?
The IUPAC name of 3-(2-carbamothioyl-3-chloroanilino)benzamide (CID 107811431) is 3-(2-carbamothioyl-3-chloroanilino)benzamide.
What is the SMILES notation for 3-(2-carbamothioyl-3-chloroanilino)benzamide?
The canonical SMILES for 3-(2-carbamothioyl-3-chloroanilino)benzamide is NC(=O)c1cccc(Nc2cccc(Cl)c2C(N)=S)c1.
What is the InChIKey of 3-(2-carbamothioyl-3-chloroanilino)benzamide?
The InChIKey is YXNHXQJJVVVGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c15-10-5-2-6-11(12(10)14(17)20)18-9-4-1-3-8(7-9)13(16)19/h1-7,18H,(H2,16,19)(H2,17,20).
What are the key properties of 3-(2-carbamothioyl-3-chloroanilino)benzamide?
3-(2-carbamothioyl-3-chloroanilino)benzamide has a molecular weight of 305.79 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carbamothioyl-3-chloroanilino)benzamide is sourced from PubChem (CID 107811431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).