3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide

C17H18N2OS — CID 79754667

IUPAC3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide
SMILESCc1ccccc1CCNC(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C17H18N2OS/c1-12-5-2-3-6-13(12)9-10-19-17(20)15-8-4-7-14(11-15)16(18)21/h2-8,11H,9-10H2,1H3,(H2,18,21)(H,19,20)
InChIKeyGDFNVWQINNPPMW-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.60
Rot. Bonds5

About 3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide

3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide (PubChem CID 79754667) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide
PubChem CID79754667
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide
SMILESCc1ccccc1CCNC(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C17H18N2OS/c1-12-5-2-3-6-13(12)9-10-19-17(20)15-8-4-7-14(11-15)16(18)21/h2-8,11H,9-10H2,1H3,(H2,18,21)(H,19,20)
InChIKeyGDFNVWQINNPPMW-UHFFFAOYSA-N
XLogP2.60
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]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

4-hydroxy-3-methyl-N-[2-(2-methylphenyl)ethyl]benzamide
CID 103956274
3,4-dichloro-N-[2-(2-methylphenyl)ethyl]benzamide
CID 27837884
1-N,3-N-bis[(2-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054196
4-amino-3-bromo-N-[2-(2-methylphenyl)ethyl]benzamide
CID 79749765
3-carbamothioyl-N-(2-ethyl-6-methylphenyl)benzamide
CID 24697035
3-carbamothioyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 106035352
3-carbamothioyl-N-octylbenzamide
CID 115568179
3-hydroxy-4-iodo-N-[2-(2-methylphenyl)ethyl]benzamide
CID 104627455
3-carbamothioyl-N-[2-(methanesulfonamido)ethyl]benzamide
CID 43546221
N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 18114578
N-[2-(2-methylphenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 27164026
1-N-(2-methoxyethyl)-3-N-[(2-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109052499

Frequently Asked Questions

What is the IUPAC name of 3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide?
The IUPAC name of 3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide (CID 79754667) is 3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide?
The canonical SMILES for 3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide is Cc1ccccc1CCNC(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide?
The InChIKey is GDFNVWQINNPPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-12-5-2-3-6-13(12)9-10-19-17(20)15-8-4-7-14(11-15)16(18)21/h2-8,11H,9-10H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of 3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide?
3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide has a molecular weight of 298.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 79754667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).