N-(3-cyanophenyl)pyridine-2-carbothioamide

C13H9N3S — CID 14510235

IUPACN-(3-cyanophenyl)pyridine-2-carbothioamide
SMILESN#Cc1cccc(NC(=S)c2ccccn2)c1
InChIInChI=1S/C13H9N3S/c14-9-10-4-3-5-11(8-10)16-13(17)12-6-1-2-7-15-12/h1-8H,(H,16,17)
InChIKeyJGGJCHBCBIVPKN-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.74
Rot. Bonds2

About N-(3-cyanophenyl)pyridine-2-carbothioamide

N-(3-cyanophenyl)pyridine-2-carbothioamide (PubChem CID 14510235) has the molecular formula C13H9N3S and a molecular weight of 239.30 g/mol. Its IUPAC name is N-(3-cyanophenyl)pyridine-2-carbothioamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)pyridine-2-carbothioamide
PubChem CID14510235
Molecular FormulaC13H9N3S
Molecular Weight239.30 g/mol
Exact Mass239.05
IUPAC NameN-(3-cyanophenyl)pyridine-2-carbothioamide
SMILESN#Cc1cccc(NC(=S)c2ccccn2)c1
InChIInChI=1S/C13H9N3S/c14-9-10-4-3-5-11(8-10)16-13(17)12-6-1-2-7-15-12/h1-8H,(H,16,17)
InChIKeyJGGJCHBCBIVPKN-UHFFFAOYSA-N
XLogP2.74
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-cyanophenyl)pyridine-2-carbothioamide?
The IUPAC name of N-(3-cyanophenyl)pyridine-2-carbothioamide (CID 14510235) is N-(3-cyanophenyl)pyridine-2-carbothioamide.
What is the SMILES notation for N-(3-cyanophenyl)pyridine-2-carbothioamide?
The canonical SMILES for N-(3-cyanophenyl)pyridine-2-carbothioamide is N#Cc1cccc(NC(=S)c2ccccn2)c1.
What is the InChIKey of N-(3-cyanophenyl)pyridine-2-carbothioamide?
The InChIKey is JGGJCHBCBIVPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3S/c14-9-10-4-3-5-11(8-10)16-13(17)12-6-1-2-7-15-12/h1-8H,(H,16,17).
What are the key properties of N-(3-cyanophenyl)pyridine-2-carbothioamide?
N-(3-cyanophenyl)pyridine-2-carbothioamide has a molecular weight of 239.30 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)pyridine-2-carbothioamide is sourced from PubChem (CID 14510235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).