N-(pyridin-3-ylmethylcarbamothioyl)-1-benzofuran-2-carboxamide

C16H13N3O2S — CID 741776

IUPACN-(pyridin-3-ylmethylcarbamothioyl)-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)NCc1cccnc1)c1cc2ccccc2o1
InChIInChI=1S/C16H13N3O2S/c20-15(14-8-12-5-1-2-6-13(12)21-14)19-16(22)18-10-11-4-3-7-17-9-11/h1-9H,10H2,(H2,18,19,20,22)
InChIKeyKKCNEENPQLJWOA-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.63
Rot. Bonds3

About N-(pyridin-3-ylmethylcarbamothioyl)-1-benzofuran-2-carboxamide

N-(pyridin-3-ylmethylcarbamothioyl)-1-benzofuran-2-carboxamide (PubChem CID 741776) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is N-(pyridin-3-ylmethylcarbamothioyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(pyridin-3-ylmethylcarbamothioyl)-1-benzofuran-2-carboxamide
PubChem CID741776
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC NameN-(pyridin-3-ylmethylcarbamothioyl)-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)NCc1cccnc1)c1cc2ccccc2o1
InChIInChI=1S/C16H13N3O2S/c20-15(14-8-12-5-1-2-6-13(12)21-14)19-16(22)18-10-11-4-3-7-17-9-11/h1-9H,10H2,(H2,18,19,20,22)
InChIKeyKKCNEENPQLJWOA-UHFFFAOYSA-N
XLogP2.63
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.63
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 N-(pyridin-3-ylmethylcarbamothioyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(pyridin-3-ylmethylcarbamothioyl)-1-benzofuran-2-carboxamide (CID 741776) is N-(pyridin-3-ylmethylcarbamothioyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(pyridin-3-ylmethylcarbamothioyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(pyridin-3-ylmethylcarbamothioyl)-1-benzofuran-2-carboxamide is O=C(NC(=S)NCc1cccnc1)c1cc2ccccc2o1.
What is the InChIKey of N-(pyridin-3-ylmethylcarbamothioyl)-1-benzofuran-2-carboxamide?
The InChIKey is KKCNEENPQLJWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c20-15(14-8-12-5-1-2-6-13(12)21-14)19-16(22)18-10-11-4-3-7-17-9-11/h1-9H,10H2,(H2,18,19,20,22).
What are the key properties of N-(pyridin-3-ylmethylcarbamothioyl)-1-benzofuran-2-carboxamide?
N-(pyridin-3-ylmethylcarbamothioyl)-1-benzofuran-2-carboxamide has a molecular weight of 311.37 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethylcarbamothioyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 741776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).