2-(benzimidazol-1-yl)pyridine-4-carbothioamide

C13H10N4S — CID 24697495

IUPAC2-(benzimidazol-1-yl)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(-n2cnc3ccccc32)c1
InChIInChI=1S/C13H10N4S/c14-13(18)9-5-6-15-12(7-9)17-8-16-10-3-1-2-4-11(10)17/h1-8H,(H2,14,18)
InChIKeyLMBHDAVWSSXYMK-UHFFFAOYSA-N
MW254.32 g/mol
LogP2.05
Rot. Bonds2

About 2-(benzimidazol-1-yl)pyridine-4-carbothioamide

2-(benzimidazol-1-yl)pyridine-4-carbothioamide (PubChem CID 24697495) has the molecular formula C13H10N4S and a molecular weight of 254.32 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)pyridine-4-carbothioamide
PubChem CID24697495
Molecular FormulaC13H10N4S
Molecular Weight254.32 g/mol
Exact Mass254.06
IUPAC Name2-(benzimidazol-1-yl)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(-n2cnc3ccccc32)c1
InChIInChI=1S/C13H10N4S/c14-13(18)9-5-6-15-12(7-9)17-8-16-10-3-1-2-4-11(10)17/h1-8H,(H2,14,18)
InChIKeyLMBHDAVWSSXYMK-UHFFFAOYSA-N
XLogP2.05
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
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 2-(benzimidazol-1-yl)pyridine-4-carbothioamide?
The IUPAC name of 2-(benzimidazol-1-yl)pyridine-4-carbothioamide (CID 24697495) is 2-(benzimidazol-1-yl)pyridine-4-carbothioamide.
What is the SMILES notation for 2-(benzimidazol-1-yl)pyridine-4-carbothioamide?
The canonical SMILES for 2-(benzimidazol-1-yl)pyridine-4-carbothioamide is NC(=S)c1ccnc(-n2cnc3ccccc32)c1.
What is the InChIKey of 2-(benzimidazol-1-yl)pyridine-4-carbothioamide?
The InChIKey is LMBHDAVWSSXYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4S/c14-13(18)9-5-6-15-12(7-9)17-8-16-10-3-1-2-4-11(10)17/h1-8H,(H2,14,18).
What are the key properties of 2-(benzimidazol-1-yl)pyridine-4-carbothioamide?
2-(benzimidazol-1-yl)pyridine-4-carbothioamide has a molecular weight of 254.32 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)pyridine-4-carbothioamide is sourced from PubChem (CID 24697495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).