2-(cyclobutylmethylsulfinyl)-3H-benzimidazol-5-amine

C12H15N3OS — CID 65457696

IUPAC2-(cyclobutylmethylsulfinyl)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(S(=O)CC3CCC3)[nH]c2c1
InChIInChI=1S/C12H15N3OS/c13-9-4-5-10-11(6-9)15-12(14-10)17(16)7-8-2-1-3-8/h4-6,8H,1-3,7,13H2,(H,14,15)
InChIKeyWMQRVFDPRSJYIY-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.05
Rot. Bonds3

About 2-(cyclobutylmethylsulfinyl)-3H-benzimidazol-5-amine

2-(cyclobutylmethylsulfinyl)-3H-benzimidazol-5-amine (PubChem CID 65457696) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-(cyclobutylmethylsulfinyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(cyclobutylmethylsulfinyl)-3H-benzimidazol-5-amine
PubChem CID65457696
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-(cyclobutylmethylsulfinyl)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(S(=O)CC3CCC3)[nH]c2c1
InChIInChI=1S/C12H15N3OS/c13-9-4-5-10-11(6-9)15-12(14-10)17(16)7-8-2-1-3-8/h4-6,8H,1-3,7,13H2,(H,14,15)
InChIKeyWMQRVFDPRSJYIY-UHFFFAOYSA-N
XLogP2.05
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(cyclobutylmethylsulfinyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(cyclobutylmethylsulfinyl)-3H-benzimidazol-5-amine (CID 65457696) is 2-(cyclobutylmethylsulfinyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(cyclobutylmethylsulfinyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(cyclobutylmethylsulfinyl)-3H-benzimidazol-5-amine is Nc1ccc2nc(S(=O)CC3CCC3)[nH]c2c1.
What is the InChIKey of 2-(cyclobutylmethylsulfinyl)-3H-benzimidazol-5-amine?
The InChIKey is WMQRVFDPRSJYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c13-9-4-5-10-11(6-9)15-12(14-10)17(16)7-8-2-1-3-8/h4-6,8H,1-3,7,13H2,(H,14,15).
What are the key properties of 2-(cyclobutylmethylsulfinyl)-3H-benzimidazol-5-amine?
2-(cyclobutylmethylsulfinyl)-3H-benzimidazol-5-amine has a molecular weight of 249.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethylsulfinyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 65457696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).