5-bromo-N-[(2-fluorophenyl)carbamothioyl]furan-2-carboxamide

C12H8BrFN2O2S — CID 895560

IUPAC5-bromo-N-[(2-fluorophenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1F)c1ccc(Br)o1
InChIInChI=1S/C12H8BrFN2O2S/c13-10-6-5-9(18-10)11(17)16-12(19)15-8-4-2-1-3-7(8)14/h1-6H,(H2,15,16,17,19)
InChIKeyYOFPXMHUJMMTEK-UHFFFAOYSA-N
MW343.18 g/mol
LogP3.31
Rot. Bonds2

About 5-bromo-N-[(2-fluorophenyl)carbamothioyl]furan-2-carboxamide

5-bromo-N-[(2-fluorophenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 895560) has the molecular formula C12H8BrFN2O2S and a molecular weight of 343.18 g/mol. Its IUPAC name is 5-bromo-N-[(2-fluorophenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2-fluorophenyl)carbamothioyl]furan-2-carboxamide
PubChem CID895560
Molecular FormulaC12H8BrFN2O2S
Molecular Weight343.18 g/mol
Exact Mass341.95
IUPAC Name5-bromo-N-[(2-fluorophenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1F)c1ccc(Br)o1
InChIInChI=1S/C12H8BrFN2O2S/c13-10-6-5-9(18-10)11(17)16-12(19)15-8-4-2-1-3-7(8)14/h1-6H,(H2,15,16,17,19)
InChIKeyYOFPXMHUJMMTEK-UHFFFAOYSA-N
XLogP3.31
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.31
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

CID 531895
CID 531895
CID 1348179
CID 1348179
CID 1226907
CID 1226907
CID 2234382
CID 2234382
CID 730614
CID 730614
CID 739340
CID 739340
CID 773714
CID 773714
CID 738269
CID 738269
CID 806449
CID 806449
CID 765363
CID 765363
CID 822267
CID 822267
CID 823733
CID 823733

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-fluorophenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[(2-fluorophenyl)carbamothioyl]furan-2-carboxamide (CID 895560) is 5-bromo-N-[(2-fluorophenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2-fluorophenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(2-fluorophenyl)carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccccc1F)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[(2-fluorophenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is YOFPXMHUJMMTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O2S/c13-10-6-5-9(18-10)11(17)16-12(19)15-8-4-2-1-3-7(8)14/h1-6H,(H2,15,16,17,19).
What are the key properties of 5-bromo-N-[(2-fluorophenyl)carbamothioyl]furan-2-carboxamide?
5-bromo-N-[(2-fluorophenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 343.18 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-fluorophenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 895560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).