2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine

C12H11N5S — CID 112645835

IUPAC2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(SCc3cnccn3)[nH]c2c1
InChIInChI=1S/C12H11N5S/c13-8-1-2-10-11(5-8)17-12(16-10)18-7-9-6-14-3-4-15-9/h1-6H,7,13H2,(H,16,17)
InChIKeyURVVUADVXISPPL-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.23
Rot. Bonds3

About 2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine

2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine (PubChem CID 112645835) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine
PubChem CID112645835
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Name2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(SCc3cnccn3)[nH]c2c1
InChIInChI=1S/C12H11N5S/c13-8-1-2-10-11(5-8)17-12(16-10)18-7-9-6-14-3-4-15-9/h1-6H,7,13H2,(H,16,17)
InChIKeyURVVUADVXISPPL-UHFFFAOYSA-N
XLogP2.23
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 102878442
2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 112645813
2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 64777268
4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973863
2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 82885306
2-prop-2-enylsulfanyl-3H-benzimidazol-5-amine
CID 84617420
2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
CID 64566971
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 61357884
2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine
CID 104808127
(E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid
CID 112645743
2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 61358076

Frequently Asked Questions

What is the IUPAC name of 2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine (CID 112645835) is 2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine is Nc1ccc2nc(SCc3cnccn3)[nH]c2c1.
What is the InChIKey of 2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine?
The InChIKey is URVVUADVXISPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c13-8-1-2-10-11(5-8)17-12(16-10)18-7-9-6-14-3-4-15-9/h1-6H,7,13H2,(H,16,17).
What are the key properties of 2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine?
2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine has a molecular weight of 257.32 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 112645835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).