4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide

C15H10ClN3OS — CID 832792

IUPAC4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide
SMILESN#Cc1ccccc1NC(=S)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H10ClN3OS/c16-12-7-5-10(6-8-12)14(20)19-15(21)18-13-4-2-1-3-11(13)9-17/h1-8H,(H2,18,19,20,21)
InChIKeyLGMNMFLTYVCQBW-UHFFFAOYSA-N
MW315.79 g/mol
LogP3.34
Rot. Bonds2

About 4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide

4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide (PubChem CID 832792) has the molecular formula C15H10ClN3OS and a molecular weight of 315.79 g/mol. Its IUPAC name is 4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide
PubChem CID832792
Molecular FormulaC15H10ClN3OS
Molecular Weight315.79 g/mol
Exact Mass315.02
IUPAC Name4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide
SMILESN#Cc1ccccc1NC(=S)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H10ClN3OS/c16-12-7-5-10(6-8-12)14(20)19-15(21)18-13-4-2-1-3-11(13)9-17/h1-8H,(H2,18,19,20,21)
InChIKeyLGMNMFLTYVCQBW-UHFFFAOYSA-N
XLogP3.34
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-N-[(2-cyanophenyl)carbamothioyl]acetamide
CID 920631
N-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide
CID 905209
N-[(2-cyanophenyl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 22776568
N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172361
N-(4-chlorophenyl)-N'-(2-cyanophenyl)oxamide
CID 108501543
N-[(2-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 932726
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide
CID 959760
2-[(4-chlorobenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351252
N-[(2-cyanophenyl)carbamothioyl]butanamide
CID 833253
4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098233
4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760801
N-[(2-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355902

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide (CID 832792) is 4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide is N#Cc1ccccc1NC(=S)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide?
The InChIKey is LGMNMFLTYVCQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3OS/c16-12-7-5-10(6-8-12)14(20)19-15(21)18-13-4-2-1-3-11(13)9-17/h1-8H,(H2,18,19,20,21).
What are the key properties of 4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide?
4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide has a molecular weight of 315.79 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 832792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).