N-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide

C17H17ClN2OS — CID 924543

IUPACN-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2cccc(C)c2C)c(Cl)c1
InChIInChI=1S/C17H17ClN2OS/c1-10-7-8-15(14(18)9-10)19-17(22)20-16(21)13-6-4-5-11(2)12(13)3/h4-9H,1-3H3,(H2,19,20,21,22)
InChIKeyMZKIYWRZIPZBDH-UHFFFAOYSA-N
MW332.86 g/mol
LogP4.39
Rot. Bonds2

About N-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide

N-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide (PubChem CID 924543) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is N-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide
PubChem CID924543
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC NameN-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2cccc(C)c2C)c(Cl)c1
InChIInChI=1S/C17H17ClN2OS/c1-10-7-8-15(14(18)9-10)19-17(22)20-16(21)13-6-4-5-11(2)12(13)3/h4-9H,1-3H3,(H2,19,20,21,22)
InChIKeyMZKIYWRZIPZBDH-UHFFFAOYSA-N
XLogP4.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 54.39
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

N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1344873
N-(2-chloro-4-methylphenyl)-2-methylbenzamide
CID 2540447
N-(4-amino-2-chlorophenyl)-2,3-dimethylbenzamide
CID 16788699
2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid
CID 58190030
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 5197622
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylbenzamide
CID 885104
2,4-dimethyl-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 961010
2,3-dichloro-N-(2-chloro-4-methylphenyl)benzamide
CID 7926718
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 22776906
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 3519827
N-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918712
2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 1048232

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide?
The IUPAC name of N-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide (CID 924543) is N-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide is Cc1ccc(NC(=S)NC(=O)c2cccc(C)c2C)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide?
The InChIKey is MZKIYWRZIPZBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2OS/c1-10-7-8-15(14(18)9-10)19-17(22)20-16(21)13-6-4-5-11(2)12(13)3/h4-9H,1-3H3,(H2,19,20,21,22).
What are the key properties of N-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide?
N-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide has a molecular weight of 332.86 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide is sourced from PubChem (CID 924543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).