3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide

C16H15ClN2OS — CID 881340

IUPAC3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C16H15ClN2OS/c1-10-6-7-14(11(2)8-10)18-16(21)19-15(20)12-4-3-5-13(17)9-12/h3-9H,1-2H3,(H2,18,19,20,21)
InChIKeyQIARBBJFGLUITB-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.08
Rot. Bonds2

About 3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide

3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide (PubChem CID 881340) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
PubChem CID881340
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C16H15ClN2OS/c1-10-6-7-14(11(2)8-10)18-16(21)19-15(20)12-4-3-5-13(17)9-12/h3-9H,1-2H3,(H2,18,19,20,21)
InChIKeyQIARBBJFGLUITB-UHFFFAOYSA-N
XLogP4.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide
CID 884998
3-chloro-N-[(4-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 881307
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 884861
N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide
CID 54784823
N-[(2,4-dimethylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099918
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948464
4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 875189
3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide
CID 56697396
5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4513781
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 54781857
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 4578829

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide (CID 881340) is 3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide is Cc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)c(C)c1.
What is the InChIKey of 3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide?
The InChIKey is QIARBBJFGLUITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-10-6-7-14(11(2)8-10)18-16(21)19-15(20)12-4-3-5-13(17)9-12/h3-9H,1-2H3,(H2,18,19,20,21).
What are the key properties of 3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide?
3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide has a molecular weight of 318.83 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 881340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).