5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide

C18H13Br2N3O2S — CID 54860224

IUPAC5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1cncc(Br)c1
InChIInChI=1S/C18H13Br2N3O2S/c19-13-3-1-11(2-4-13)16-6-5-15(25-16)10-22-18(26)23-17(24)12-7-14(20)9-21-8-12/h1-9H,10H2,(H2,22,23,24,26)
InChIKeyGLMPQSOTSHUPHE-UHFFFAOYSA-N
MW495.20 g/mol
LogP4.67
Rot. Bonds4

About 5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide

5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide (PubChem CID 54860224) has the molecular formula C18H13Br2N3O2S and a molecular weight of 495.20 g/mol. Its IUPAC name is 5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide
PubChem CID54860224
Molecular FormulaC18H13Br2N3O2S
Molecular Weight495.20 g/mol
Exact Mass492.91
IUPAC Name5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1cncc(Br)c1
InChIInChI=1S/C18H13Br2N3O2S/c19-13-3-1-11(2-4-13)16-6-5-15(25-16)10-22-18(26)23-17(24)12-7-14(20)9-21-8-12/h1-9H,10H2,(H2,22,23,24,26)
InChIKeyGLMPQSOTSHUPHE-UHFFFAOYSA-N
XLogP4.67
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.20
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide (CID 54860224) is 5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide is O=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide?
The InChIKey is GLMPQSOTSHUPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br2N3O2S/c19-13-3-1-11(2-4-13)16-6-5-15(25-16)10-22-18(26)23-17(24)12-7-14(20)9-21-8-12/h1-9H,10H2,(H2,22,23,24,26).
What are the key properties of 5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide?
5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide has a molecular weight of 495.20 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 54860224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).