3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide

C14H9Br2FN2OS — CID 22779598

IUPAC3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1F)c1cccc(Br)c1
InChIInChI=1S/C14H9Br2FN2OS/c15-9-3-1-2-8(6-9)13(20)19-14(21)18-12-5-4-10(16)7-11(12)17/h1-7H,(H2,18,19,20,21)
InChIKeyOPEUALFBGQUPEQ-UHFFFAOYSA-N
MW432.11 g/mol
LogP4.48
Rot. Bonds2

About 3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide

3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide (PubChem CID 22779598) has the molecular formula C14H9Br2FN2OS and a molecular weight of 432.11 g/mol. Its IUPAC name is 3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide
PubChem CID22779598
Molecular FormulaC14H9Br2FN2OS
Molecular Weight432.11 g/mol
Exact Mass429.88
IUPAC Name3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1F)c1cccc(Br)c1
InChIInChI=1S/C14H9Br2FN2OS/c15-9-3-1-2-8(6-9)13(20)19-14(21)18-12-5-4-10(16)7-11(12)17/h1-7H,(H2,18,19,20,21)
InChIKeyOPEUALFBGQUPEQ-UHFFFAOYSA-N
XLogP4.48
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.11
LogP ≤ 54.48
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-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide
CID 22775772
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 19629523
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1259259
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 1292820
3-bromo-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1018499
N-[(4-bromo-2-fluorophenyl)carbamoyl]benzamide
CID 2985483
3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 1018544
N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide
CID 17100465
3-bromo-N-(2,4,5-trifluorophenyl)benzamide
CID 62816801
3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide
CID 2205920
5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4513781
methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate
CID 17175619

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide (CID 22779598) is 3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(Br)cc1F)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide?
The InChIKey is OPEUALFBGQUPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2FN2OS/c15-9-3-1-2-8(6-9)13(20)19-14(21)18-12-5-4-10(16)7-11(12)17/h1-7H,(H2,18,19,20,21).
What are the key properties of 3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide?
3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide has a molecular weight of 432.11 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 22779598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).