2-[(4-fluorophenyl)carbamothioylamino]benzamide

C14H12FN3OS — CID 969266

IUPAC2-[(4-fluorophenyl)carbamothioylamino]benzamide
SMILESNC(=O)c1ccccc1NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C14H12FN3OS/c15-9-5-7-10(8-6-9)17-14(20)18-12-4-2-1-3-11(12)13(16)19/h1-8H,(H2,16,19)(H2,17,18,20)
InChIKeyYBMWJUZMQSVLLB-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.73
Rot. Bonds3

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

2-[(4-fluorophenyl)carbamothioylamino]benzamide (PubChem CID 969266) has the molecular formula C14H12FN3OS and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)carbamothioylamino]benzamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)carbamothioylamino]benzamide
PubChem CID969266
Molecular FormulaC14H12FN3OS
Molecular Weight289.34 g/mol
Exact Mass289.07
IUPAC Name2-[(4-fluorophenyl)carbamothioylamino]benzamide
SMILESNC(=O)c1ccccc1NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C14H12FN3OS/c15-9-5-7-10(8-6-9)17-14(20)18-12-4-2-1-3-11(12)13(16)19/h1-8H,(H2,16,19)(H2,17,18,20)
InChIKeyYBMWJUZMQSVLLB-UHFFFAOYSA-N
XLogP2.73
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorobenzoyl)carbamothioylamino]benzamide
CID 2245625
2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide
CID 3658903
1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea
CID 681193
2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid
CID 110193653
2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 100641344
2-[(3,5-difluorophenyl)carbamoylamino]benzamide
CID 156854272
2-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 73053171
1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 18270236
N-(2-carbamoylphenyl)-N'-(2,5-difluorophenyl)oxamide
CID 108529490
1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea
CID 53488526
2-[[2-[(4-fluorophenyl)carbamoyl]phenyl]carbamoyl]benzoic acid
CID 982173
2-[2-(4-fluorophenyl)ethylcarbamoylamino]benzamide
CID 108902156

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)carbamothioylamino]benzamide?
The IUPAC name of 2-[(4-fluorophenyl)carbamothioylamino]benzamide (CID 969266) is 2-[(4-fluorophenyl)carbamothioylamino]benzamide.
What is the SMILES notation for 2-[(4-fluorophenyl)carbamothioylamino]benzamide?
The canonical SMILES for 2-[(4-fluorophenyl)carbamothioylamino]benzamide is NC(=O)c1ccccc1NC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)carbamothioylamino]benzamide?
The InChIKey is YBMWJUZMQSVLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS/c15-9-5-7-10(8-6-9)17-14(20)18-12-4-2-1-3-11(12)13(16)19/h1-8H,(H2,16,19)(H2,17,18,20).
What are the key properties of 2-[(4-fluorophenyl)carbamothioylamino]benzamide?
2-[(4-fluorophenyl)carbamothioylamino]benzamide has a molecular weight of 289.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)carbamothioylamino]benzamide is sourced from PubChem (CID 969266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).