N-[(3-acetylphenyl)carbamothioyl]-2-methylbenzamide

C17H16N2O2S — CID 801995

IUPACN-[(3-acetylphenyl)carbamothioyl]-2-methylbenzamide
SMILESCC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2C)c1
InChIInChI=1S/C17H16N2O2S/c1-11-6-3-4-9-15(11)16(21)19-17(22)18-14-8-5-7-13(10-14)12(2)20/h3-10H,1-2H3,(H2,18,19,21,22)
InChIKeyIQNWVDYWDNTISY-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.32
Rot. Bonds3

About N-[(3-acetylphenyl)carbamothioyl]-2-methylbenzamide

N-[(3-acetylphenyl)carbamothioyl]-2-methylbenzamide (PubChem CID 801995) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[(3-acetylphenyl)carbamothioyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(3-acetylphenyl)carbamothioyl]-2-methylbenzamide
PubChem CID801995
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-[(3-acetylphenyl)carbamothioyl]-2-methylbenzamide
SMILESCC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2C)c1
InChIInChI=1S/C17H16N2O2S/c1-11-6-3-4-9-15(11)16(21)19-17(22)18-14-8-5-7-13(10-14)12(2)20/h3-10H,1-2H3,(H2,18,19,21,22)
InChIKeyIQNWVDYWDNTISY-UHFFFAOYSA-N
XLogP3.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3-acetylphenyl)carbamothioyl]-2-methylbenzamide?
The IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-2-methylbenzamide (CID 801995) is N-[(3-acetylphenyl)carbamothioyl]-2-methylbenzamide.
What is the SMILES notation for N-[(3-acetylphenyl)carbamothioyl]-2-methylbenzamide?
The canonical SMILES for N-[(3-acetylphenyl)carbamothioyl]-2-methylbenzamide is CC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2C)c1.
What is the InChIKey of N-[(3-acetylphenyl)carbamothioyl]-2-methylbenzamide?
The InChIKey is IQNWVDYWDNTISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-11-6-3-4-9-15(11)16(21)19-17(22)18-14-8-5-7-13(10-14)12(2)20/h3-10H,1-2H3,(H2,18,19,21,22).
What are the key properties of N-[(3-acetylphenyl)carbamothioyl]-2-methylbenzamide?
N-[(3-acetylphenyl)carbamothioyl]-2-methylbenzamide has a molecular weight of 312.39 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetylphenyl)carbamothioyl]-2-methylbenzamide is sourced from PubChem (CID 801995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).