2-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine

C13H19N3OS — CID 54958098

IUPAC2-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine
SMILESCC(C)(C)CCS(=O)c1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C13H19N3OS/c1-13(2,3)6-7-18(17)12-15-10-5-4-9(14)8-11(10)16-12/h4-5,8H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyDNIIRHYPYKGZEH-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.69
Rot. Bonds3

About 2-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine

2-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine (PubChem CID 54958098) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine
PubChem CID54958098
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine
SMILESCC(C)(C)CCS(=O)c1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C13H19N3OS/c1-13(2,3)6-7-18(17)12-15-10-5-4-9(14)8-11(10)16-12/h4-5,8H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyDNIIRHYPYKGZEH-UHFFFAOYSA-N
XLogP2.69
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.69
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-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine (CID 54958098) is 2-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine is CC(C)(C)CCS(=O)c1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 2-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine?
The InChIKey is DNIIRHYPYKGZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-13(2,3)6-7-18(17)12-15-10-5-4-9(14)8-11(10)16-12/h4-5,8H,6-7,14H2,1-3H3,(H,15,16).
What are the key properties of 2-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine?
2-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine has a molecular weight of 265.38 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 54958098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).