2-tert-butyl-1-(thiolan-3-yl)benzimidazol-5-amine

C15H21N3S — CID 103064824

IUPAC2-tert-butyl-1-(thiolan-3-yl)benzimidazol-5-amine
SMILESCC(C)(C)c1nc2cc(N)ccc2n1C1CCSC1
InChIInChI=1S/C15H21N3S/c1-15(2,3)14-17-12-8-10(16)4-5-13(12)18(14)11-6-7-19-9-11/h4-5,8,11H,6-7,9,16H2,1-3H3
InChIKeyHUYDJHFKNWZYPS-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.59
Rot. Bonds1

About 2-tert-butyl-1-(thiolan-3-yl)benzimidazol-5-amine

2-tert-butyl-1-(thiolan-3-yl)benzimidazol-5-amine (PubChem CID 103064824) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-tert-butyl-1-(thiolan-3-yl)benzimidazol-5-amine.

Molecular Properties

Compound Name2-tert-butyl-1-(thiolan-3-yl)benzimidazol-5-amine
PubChem CID103064824
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name2-tert-butyl-1-(thiolan-3-yl)benzimidazol-5-amine
SMILESCC(C)(C)c1nc2cc(N)ccc2n1C1CCSC1
InChIInChI=1S/C15H21N3S/c1-15(2,3)14-17-12-8-10(16)4-5-13(12)18(14)11-6-7-19-9-11/h4-5,8,11H,6-7,9,16H2,1-3H3
InChIKeyHUYDJHFKNWZYPS-UHFFFAOYSA-N
XLogP3.59
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-1-(thiolan-3-yl)benzimidazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(thiolan-3-yl)benzimidazol-5-amine?
The IUPAC name of 2-tert-butyl-1-(thiolan-3-yl)benzimidazol-5-amine (CID 103064824) is 2-tert-butyl-1-(thiolan-3-yl)benzimidazol-5-amine.
What is the SMILES notation for 2-tert-butyl-1-(thiolan-3-yl)benzimidazol-5-amine?
The canonical SMILES for 2-tert-butyl-1-(thiolan-3-yl)benzimidazol-5-amine is CC(C)(C)c1nc2cc(N)ccc2n1C1CCSC1.
What is the InChIKey of 2-tert-butyl-1-(thiolan-3-yl)benzimidazol-5-amine?
The InChIKey is HUYDJHFKNWZYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-15(2,3)14-17-12-8-10(16)4-5-13(12)18(14)11-6-7-19-9-11/h4-5,8,11H,6-7,9,16H2,1-3H3.
What are the key properties of 2-tert-butyl-1-(thiolan-3-yl)benzimidazol-5-amine?
2-tert-butyl-1-(thiolan-3-yl)benzimidazol-5-amine has a molecular weight of 275.42 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(thiolan-3-yl)benzimidazol-5-amine is sourced from PubChem (CID 103064824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).