4-bromo-N-[(4-fluorophenyl)carbamothioyl]benzamide

C14H10BrFN2OS — CID 1348918

IUPAC4-bromo-N-[(4-fluorophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C14H10BrFN2OS/c15-10-3-1-9(2-4-10)13(19)18-14(20)17-12-7-5-11(16)6-8-12/h1-8H,(H2,17,18,19,20)
InChIKeyYJFDCXSOZRHNMX-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.71
Rot. Bonds2

About 4-bromo-N-[(4-fluorophenyl)carbamothioyl]benzamide

4-bromo-N-[(4-fluorophenyl)carbamothioyl]benzamide (PubChem CID 1348918) has the molecular formula C14H10BrFN2OS and a molecular weight of 353.22 g/mol. Its IUPAC name is 4-bromo-N-[(4-fluorophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(4-fluorophenyl)carbamothioyl]benzamide
PubChem CID1348918
Molecular FormulaC14H10BrFN2OS
Molecular Weight353.22 g/mol
Exact Mass351.97
IUPAC Name4-bromo-N-[(4-fluorophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C14H10BrFN2OS/c15-10-3-1-9(2-4-10)13(19)18-14(20)17-12-7-5-11(16)6-8-12/h1-8H,(H2,17,18,19,20)
InChIKeyYJFDCXSOZRHNMX-UHFFFAOYSA-N
XLogP3.71
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-Phenyl-N-benzoylthiourea
CID 728148
N-(((4-Methylphenyl)amino)thioxomethyl)benzamide
CID 2787704
N-(((2-Methylphenyl)amino)thioxomethyl)benzamide
CID 693365
2-(3-Bromobenzoyl)-N-phenylhydrazinecarbothioamide
CID 1250783
N-(3-bromophenyl)-3-fluorobenzamide
CID 3532749
4-bromo-N-phenylbenzamide
CID 690966
1-Benzoyl-3-(alpha,alpha,alpha-trifluoro-ortho-tolyl)-2-thiourea
CID 3410064
1-Benzoyl-4-(4-bromophenyl)thiosemicarbazide
CID 11462223
N-(2-fluorobenzoyl)-N'-[2-(trifluoromethyl)phenyl]thiourea
CID 881394
N-[4-[[(1R)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272224
N-[4-[1-(4-bromophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272226
N-[(4-bromophenyl)carbamothioyl]benzamide
CID 761276

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-fluorophenyl)carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[(4-fluorophenyl)carbamothioyl]benzamide (CID 1348918) is 4-bromo-N-[(4-fluorophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(4-fluorophenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[(4-fluorophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(F)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(4-fluorophenyl)carbamothioyl]benzamide?
The InChIKey is YJFDCXSOZRHNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2OS/c15-10-3-1-9(2-4-10)13(19)18-14(20)17-12-7-5-11(16)6-8-12/h1-8H,(H2,17,18,19,20).
What are the key properties of 4-bromo-N-[(4-fluorophenyl)carbamothioyl]benzamide?
4-bromo-N-[(4-fluorophenyl)carbamothioyl]benzamide has a molecular weight of 353.22 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-fluorophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1348918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).