4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide

C17H16FN3O2S — CID 17231504

IUPAC4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FN3O2S/c1-21(2)16(23)12-5-9-14(10-6-12)19-17(24)20-15(22)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H2,19,20,22,24)
InChIKeyMLUPEMPHJAYXED-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.65
Rot. Bonds3

About 4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide

4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide (PubChem CID 17231504) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
PubChem CID17231504
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FN3O2S/c1-21(2)16(23)12-5-9-14(10-6-12)19-17(24)20-15(22)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H2,19,20,22,24)
InChIKeyMLUPEMPHJAYXED-UHFFFAOYSA-N
XLogP2.65
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.65
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

4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231496
4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 100647093
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide
CID 881390
2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231502
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide
CID 4924314
N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17231564
4-[[2-(4-fluorophenyl)acetyl]amino]-N,N-dimethylbenzamide
CID 8698667
N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide
CID 2897228
4-fluoro-N-(naphthalen-2-ylcarbamothioyl)benzamide
CID 815847
4-fluoro-N-(methylcarbamothioyl)benzamide
CID 4948510
N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]-4-fluorobenzamide
CID 141254802
4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide
CID 17231493

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide (CID 17231504) is 4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide?
The InChIKey is MLUPEMPHJAYXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-21(2)16(23)12-5-9-14(10-6-12)19-17(24)20-15(22)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H2,19,20,22,24).
What are the key properties of 4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide?
4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide has a molecular weight of 345.40 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 17231504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).