N-[(2,3-dimethylphenyl)carbamothioyl]-2-phenylacetamide

C17H18N2OS — CID 952248

IUPACN-[(2,3-dimethylphenyl)carbamothioyl]-2-phenylacetamide
SMILESCc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1C
InChIInChI=1S/C17H18N2OS/c1-12-7-6-10-15(13(12)2)18-17(21)19-16(20)11-14-8-4-3-5-9-14/h3-10H,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyMQSVIDDELUAILF-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.36
Rot. Bonds3

About N-[(2,3-dimethylphenyl)carbamothioyl]-2-phenylacetamide

N-[(2,3-dimethylphenyl)carbamothioyl]-2-phenylacetamide (PubChem CID 952248) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)carbamothioyl]-2-phenylacetamide
PubChem CID952248
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC NameN-[(2,3-dimethylphenyl)carbamothioyl]-2-phenylacetamide
SMILESCc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1C
InChIInChI=1S/C17H18N2OS/c1-12-7-6-10-15(13(12)2)18-17(21)19-16(20)11-14-8-4-3-5-9-14/h3-10H,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyMQSVIDDELUAILF-UHFFFAOYSA-N
XLogP3.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[(2,3-dimethylphenyl)carbamothioyl]-2-phenylacetamide (CID 952248) is N-[(2,3-dimethylphenyl)carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[(2,3-dimethylphenyl)carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[(2,3-dimethylphenyl)carbamothioyl]-2-phenylacetamide is Cc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1C.
What is the InChIKey of N-[(2,3-dimethylphenyl)carbamothioyl]-2-phenylacetamide?
The InChIKey is MQSVIDDELUAILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-12-7-6-10-15(13(12)2)18-17(21)19-16(20)11-14-8-4-3-5-9-14/h3-10H,11H2,1-2H3,(H2,18,19,20,21).
What are the key properties of N-[(2,3-dimethylphenyl)carbamothioyl]-2-phenylacetamide?
N-[(2,3-dimethylphenyl)carbamothioyl]-2-phenylacetamide has a molecular weight of 298.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 952248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).