4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide

C16H15ClN2OS — CID 875189

IUPAC4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
SMILESCc1ccc(C)c(NC(=S)NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15ClN2OS/c1-10-3-4-11(2)14(9-10)18-16(21)19-15(20)12-5-7-13(17)8-6-12/h3-9H,1-2H3,(H2,18,19,20,21)
InChIKeyIFCXHHBCGUNGLU-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.08
Rot. Bonds2

About 4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide

4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide (PubChem CID 875189) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
PubChem CID875189
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
SMILESCc1ccc(C)c(NC(=S)NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15ClN2OS/c1-10-3-4-11(2)14(9-10)18-16(21)19-15(20)12-5-7-13(17)8-6-12/h3-9H,1-2H3,(H2,18,19,20,21)
InChIKeyIFCXHHBCGUNGLU-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

4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 1338111
4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2893548
4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]benzamide
CID 1334183
N-[(2,5-dimethylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952984
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114
4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28687208
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54777506
N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide
CID 881943
3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate
CID 6980492
N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1335803
N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918716
4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
CID 2294511

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide (CID 875189) is 4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide is Cc1ccc(C)c(NC(=S)NC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide?
The InChIKey is IFCXHHBCGUNGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-10-3-4-11(2)14(9-10)18-16(21)19-15(20)12-5-7-13(17)8-6-12/h3-9H,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide?
4-chloro-N-[(2,5-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 4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 875189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).