5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide

C12H9BrN2O2S — CID 24691295

IUPAC5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide
SMILESNC(=S)c1cccc(NC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C12H9BrN2O2S/c13-10-5-4-9(17-10)12(16)15-8-3-1-2-7(6-8)11(14)18/h1-6H,(H2,14,18)(H,15,16)
InChIKeyXNQVZSRGLFYHKE-UHFFFAOYSA-N
MW325.19 g/mol
LogP2.93
Rot. Bonds3

About 5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide

5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide (PubChem CID 24691295) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide
PubChem CID24691295
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide
SMILESNC(=S)c1cccc(NC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C12H9BrN2O2S/c13-10-5-4-9(17-10)12(16)15-8-3-1-2-7(6-8)11(14)18/h1-6H,(H2,14,18)(H,15,16)
InChIKeyXNQVZSRGLFYHKE-UHFFFAOYSA-N
XLogP2.93
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 52.93
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

5-bromo-N-[3-[(5-bromofuran-2-carbonyl)amino]phenyl]furan-2-carboxamide
CID 3460668
5-bromo-N-(3-iodophenyl)furan-2-carboxamide
CID 7928389
5-bromo-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 24697212
5-bromo-N-[3-[(4-fluorophenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 26158861
5-bromo-N-[3-[(3,4-dimethoxyphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 46488415
5-bromo-N-[3-(2-methylpropylcarbamoyl)phenyl]furan-2-carboxamide
CID 9323689
5-bromo-N-[3-[(pyridine-3-carbonylamino)carbamoyl]phenyl]furan-2-carboxamide
CID 55787295
5-bromo-N-[3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55775222
3-carbamothioyl-N-(3-carbamoylphenyl)benzamide
CID 107811391
5-bromo-N-[3-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 1365371
5-bromo-N-[3-(thiomorpholine-4-carbonyl)phenyl]furan-2-carboxamide
CID 55868816
5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]furan-2-carboxamide
CID 17204534

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide?
The IUPAC name of 5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide (CID 24691295) is 5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide is NC(=S)c1cccc(NC(=O)c2ccc(Br)o2)c1.
What is the InChIKey of 5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide?
The InChIKey is XNQVZSRGLFYHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c13-10-5-4-9(17-10)12(16)15-8-3-1-2-7(6-8)11(14)18/h1-6H,(H2,14,18)(H,15,16).
What are the key properties of 5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide?
5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide has a molecular weight of 325.19 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide is sourced from PubChem (CID 24691295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).