3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide

C15H14ClN3OS — CID 53489414

IUPAC3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide
SMILESCc1ccc(NC(=S)Nc2cccc(C(N)=O)c2)cc1Cl
InChIInChI=1S/C15H14ClN3OS/c1-9-5-6-12(8-13(9)16)19-15(21)18-11-4-2-3-10(7-11)14(17)20/h2-8H,1H3,(H2,17,20)(H2,18,19,21)
InChIKeyVTXYNWDRHVOZDG-UHFFFAOYSA-N
MW319.82 g/mol
LogP3.56
Rot. Bonds3

About 3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide

3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide (PubChem CID 53489414) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide.

Molecular Properties

Compound Name3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide
PubChem CID53489414
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide
SMILESCc1ccc(NC(=S)Nc2cccc(C(N)=O)c2)cc1Cl
InChIInChI=1S/C15H14ClN3OS/c1-9-5-6-12(8-13(9)16)19-15(21)18-11-4-2-3-10(7-11)14(17)20/h2-8H,1H3,(H2,17,20)(H2,18,19,21)
InChIKeyVTXYNWDRHVOZDG-UHFFFAOYSA-N
XLogP3.56
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952
N-(3-carbamothioylphenyl)-3-chloro-4-methylbenzamide
CID 63195318
3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid
CID 17381526
3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide
CID 53365173
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide
CID 4598718
3-(2-amino-2-sulfanylideneethyl)-N-(3-chloro-4-methylphenyl)benzamide
CID 94806381
3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate
CID 6945222
1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2212502
N-(3-chloro-4-methylphenyl)-3-(2-methylpropanoylamino)benzamide
CID 2937599
N-(3-chloro-4-methylphenyl)-3-methylbenzamide
CID 710448
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918711

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide?
The IUPAC name of 3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide (CID 53489414) is 3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide.
What is the SMILES notation for 3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide?
The canonical SMILES for 3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide is Cc1ccc(NC(=S)Nc2cccc(C(N)=O)c2)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide?
The InChIKey is VTXYNWDRHVOZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c1-9-5-6-12(8-13(9)16)19-15(21)18-11-4-2-3-10(7-11)14(17)20/h2-8H,1H3,(H2,17,20)(H2,18,19,21).
What are the key properties of 3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide?
3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide has a molecular weight of 319.82 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide is sourced from PubChem (CID 53489414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).