2-[(4-fluorobenzoyl)carbamothioylamino]benzamide

C15H12FN3O2S — CID 2245625

IUPAC2-[(4-fluorobenzoyl)carbamothioylamino]benzamide
SMILESNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H12FN3O2S/c16-10-7-5-9(6-8-10)14(21)19-15(22)18-12-4-2-1-3-11(12)13(17)20/h1-8H,(H2,17,20)(H2,18,19,21,22)
InChIKeyXIGDHGXSRKOEIA-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.05
Rot. Bonds3

About 2-[(4-fluorobenzoyl)carbamothioylamino]benzamide

2-[(4-fluorobenzoyl)carbamothioylamino]benzamide (PubChem CID 2245625) has the molecular formula C15H12FN3O2S and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[(4-fluorobenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound Name2-[(4-fluorobenzoyl)carbamothioylamino]benzamide
PubChem CID2245625
Molecular FormulaC15H12FN3O2S
Molecular Weight317.35 g/mol
Exact Mass317.06
IUPAC Name2-[(4-fluorobenzoyl)carbamothioylamino]benzamide
SMILESNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H12FN3O2S/c16-10-7-5-9(6-8-10)14(21)19-15(22)18-12-4-2-1-3-11(12)13(17)20/h1-8H,(H2,17,20)(H2,18,19,21,22)
InChIKeyXIGDHGXSRKOEIA-UHFFFAOYSA-N
XLogP2.05
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorobenzoyl)carbamothioylamino]benzoate
CID 7381171
2-[(4-fluorobenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17150463
2-[(4-fluorophenyl)carbamothioylamino]benzamide
CID 969266
N-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 888847
4-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 881642
4-fluoro-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 4933228
N-[(2-benzylphenyl)carbamothioyl]-4-fluorobenzamide
CID 2344017
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 2937350
2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 4505501
4-N-(2-carbamoylphenyl)benzene-1,4-dicarboxamide
CID 71944310
2-[(4-hydroxybenzoyl)amino]benzamide
CID 110462650
N-[(2-carbamoylphenyl)carbamothioyl]furan-2-carboxamide
CID 801553

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorobenzoyl)carbamothioylamino]benzamide?
The IUPAC name of 2-[(4-fluorobenzoyl)carbamothioylamino]benzamide (CID 2245625) is 2-[(4-fluorobenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for 2-[(4-fluorobenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for 2-[(4-fluorobenzoyl)carbamothioylamino]benzamide is NC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorobenzoyl)carbamothioylamino]benzamide?
The InChIKey is XIGDHGXSRKOEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2S/c16-10-7-5-9(6-8-10)14(21)19-15(22)18-12-4-2-1-3-11(12)13(17)20/h1-8H,(H2,17,20)(H2,18,19,21,22).
What are the key properties of 2-[(4-fluorobenzoyl)carbamothioylamino]benzamide?
2-[(4-fluorobenzoyl)carbamothioylamino]benzamide has a molecular weight of 317.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorobenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 2245625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).