N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide

C16H13FN2O2S — CID 2897228

IUPACN-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide
SMILESCC(=O)c1cccc(NC(=S)NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H13FN2O2S/c1-10(20)12-3-2-4-14(9-12)18-16(22)19-15(21)11-5-7-13(17)8-6-11/h2-9H,1H3,(H2,18,19,21,22)
InChIKeySVHQAWQRFCJKAC-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.16
Rot. Bonds3

About N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide

N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide (PubChem CID 2897228) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide
PubChem CID2897228
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC NameN-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide
SMILESCC(=O)c1cccc(NC(=S)NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H13FN2O2S/c1-10(20)12-3-2-4-14(9-12)18-16(22)19-15(21)11-5-7-13(17)8-6-11/h2-9H,1H3,(H2,18,19,21,22)
InChIKeySVHQAWQRFCJKAC-UHFFFAOYSA-N
XLogP3.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
CID 26159726
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918692
4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1231329
3-[(4-fluorobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 26160748
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 1209253
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
4-fluoro-N-(naphthalen-2-ylcarbamothioyl)benzamide
CID 815847
3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159794
N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2279251
N-(3-acetamidophenyl)-3-[(4-fluorobenzoyl)amino]benzamide
CID 39889179
3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629756
3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 802596

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide?
The IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide (CID 2897228) is N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide?
The canonical SMILES for N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide is CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide?
The InChIKey is SVHQAWQRFCJKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c1-10(20)12-3-2-4-14(9-12)18-16(22)19-15(21)11-5-7-13(17)8-6-11/h2-9H,1H3,(H2,18,19,21,22).
What are the key properties of N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide?
N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide has a molecular weight of 316.36 g/mol, XLogP of 3.16, 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]-4-fluorobenzamide is sourced from PubChem (CID 2897228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).