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

C14H12N4S — CID 63881329

IUPAC4-(benzimidazol-1-ylmethyl)pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Cn2cnc3ccccc32)ccn1
InChIInChI=1S/C14H12N4S/c15-14(19)12-7-10(5-6-16-12)8-18-9-17-11-3-1-2-4-13(11)18/h1-7,9H,8H2,(H2,15,19)
InChIKeyRPJKQLPZEUSVHK-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.11
Rot. Bonds3

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

4-(benzimidazol-1-ylmethyl)pyridine-2-carbothioamide (PubChem CID 63881329) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 4-(benzimidazol-1-ylmethyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-(benzimidazol-1-ylmethyl)pyridine-2-carbothioamide
PubChem CID63881329
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name4-(benzimidazol-1-ylmethyl)pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Cn2cnc3ccccc32)ccn1
InChIInChI=1S/C14H12N4S/c15-14(19)12-7-10(5-6-16-12)8-18-9-17-11-3-1-2-4-13(11)18/h1-7,9H,8H2,(H2,15,19)
InChIKeyRPJKQLPZEUSVHK-UHFFFAOYSA-N
XLogP2.11
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.11
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 4-(benzimidazol-1-ylmethyl)pyridine-2-carbothioamide?
The IUPAC name of 4-(benzimidazol-1-ylmethyl)pyridine-2-carbothioamide (CID 63881329) is 4-(benzimidazol-1-ylmethyl)pyridine-2-carbothioamide.
What is the SMILES notation for 4-(benzimidazol-1-ylmethyl)pyridine-2-carbothioamide?
The canonical SMILES for 4-(benzimidazol-1-ylmethyl)pyridine-2-carbothioamide is NC(=S)c1cc(Cn2cnc3ccccc32)ccn1.
What is the InChIKey of 4-(benzimidazol-1-ylmethyl)pyridine-2-carbothioamide?
The InChIKey is RPJKQLPZEUSVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c15-14(19)12-7-10(5-6-16-12)8-18-9-17-11-3-1-2-4-13(11)18/h1-7,9H,8H2,(H2,15,19).
What are the key properties of 4-(benzimidazol-1-ylmethyl)pyridine-2-carbothioamide?
4-(benzimidazol-1-ylmethyl)pyridine-2-carbothioamide has a molecular weight of 268.35 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-ylmethyl)pyridine-2-carbothioamide is sourced from PubChem (CID 63881329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).