2-[(3-fluoro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine

C12H9FN4S — CID 55111390

IUPAC2-[(3-fluoro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(Sc3ncccc3F)[nH]c2c1
InChIInChI=1S/C12H9FN4S/c13-8-2-1-5-15-11(8)18-12-16-9-4-3-7(14)6-10(9)17-12/h1-6H,14H2,(H,16,17)
InChIKeyPYAKUAZFANJGNW-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.83
Rot. Bonds2

About 2-[(3-fluoro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine

2-[(3-fluoro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine (PubChem CID 55111390) has the molecular formula C12H9FN4S and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[(3-fluoro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[(3-fluoro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine
PubChem CID55111390
Molecular FormulaC12H9FN4S
Molecular Weight260.30 g/mol
Exact Mass260.05
IUPAC Name2-[(3-fluoro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(Sc3ncccc3F)[nH]c2c1
InChIInChI=1S/C12H9FN4S/c13-8-2-1-5-15-11(8)18-12-16-9-4-3-7(14)6-10(9)17-12/h1-6H,14H2,(H,16,17)
InChIKeyPYAKUAZFANJGNW-UHFFFAOYSA-N
XLogP2.83
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[(3-fluoro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine (CID 55111390) is 2-[(3-fluoro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[(3-fluoro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[(3-fluoro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine is Nc1ccc2nc(Sc3ncccc3F)[nH]c2c1.
What is the InChIKey of 2-[(3-fluoro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine?
The InChIKey is PYAKUAZFANJGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4S/c13-8-2-1-5-15-11(8)18-12-16-9-4-3-7(14)6-10(9)17-12/h1-6H,14H2,(H,16,17).
What are the key properties of 2-[(3-fluoro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine?
2-[(3-fluoro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine has a molecular weight of 260.30 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 55111390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).