2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide

C18H19N3O2S — CID 801962

IUPAC2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2C)c1
InChIInChI=1S/C18H19N3O2S/c1-3-16(22)19-13-8-6-9-14(11-13)20-18(24)21-17(23)15-10-5-4-7-12(15)2/h4-11H,3H2,1-2H3,(H,19,22)(H2,20,21,23,24)
InChIKeyBLZHJNDRAVTBEI-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.47
Rot. Bonds4

About 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide

2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 801962) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID801962
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2C)c1
InChIInChI=1S/C18H19N3O2S/c1-3-16(22)19-13-8-6-9-14(11-13)20-18(24)21-17(23)15-10-5-4-7-12(15)2/h4-11H,3H2,1-2H3,(H,19,22)(H2,20,21,23,24)
InChIKeyBLZHJNDRAVTBEI-UHFFFAOYSA-N
XLogP3.47
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]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

N'-Phenyl-N-benzoylthiourea
CID 728148
N-(3-(Benzoylamino)phenyl)benzamide
CID 252604
Tenovin-1
CID 1013376
1-Benzoyl-3-phenylurea
CID 74566
N-(((4-Methylphenyl)amino)thioxomethyl)benzamide
CID 2787704
2-Toluanilide
CID 23466
N-(((2-Methylphenyl)amino)thioxomethyl)benzamide
CID 693365
Benzamide, N-[(1-naphthalenylamino)thioxomethyl]-
CID 701017
Benzamide, N-(3-aminophenyl)-
CID 72896
Tenovin-6
CID 24772043
4-methyl-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 801912
N-[(2,3-dimethylphenyl)carbamothioyl]-3-phenylpropanamide
CID 3606489

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide (CID 801962) is 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide is CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2C)c1.
What is the InChIKey of 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is BLZHJNDRAVTBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-3-16(22)19-13-8-6-9-14(11-13)20-18(24)21-17(23)15-10-5-4-7-12(15)2/h4-11H,3H2,1-2H3,(H,19,22)(H2,20,21,23,24).
What are the key properties of 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 341.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 801962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).