N-(5,5-dimethylthian-3-yl)-2-methyl-3H-benzimidazol-5-amine

C15H21N3S — CID 79959114

IUPACN-(5,5-dimethylthian-3-yl)-2-methyl-3H-benzimidazol-5-amine
SMILESCc1nc2ccc(NC3CSCC(C)(C)C3)cc2[nH]1
InChIInChI=1S/C15H21N3S/c1-10-16-13-5-4-11(6-14(13)17-10)18-12-7-15(2,3)9-19-8-12/h4-6,12,18H,7-9H2,1-3H3,(H,16,17)
InChIKeyIJYPHTAOPBTISD-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.81
Rot. Bonds2

About N-(5,5-dimethylthian-3-yl)-2-methyl-3H-benzimidazol-5-amine

N-(5,5-dimethylthian-3-yl)-2-methyl-3H-benzimidazol-5-amine (PubChem CID 79959114) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is N-(5,5-dimethylthian-3-yl)-2-methyl-3H-benzimidazol-5-amine.

Molecular Properties

Compound NameN-(5,5-dimethylthian-3-yl)-2-methyl-3H-benzimidazol-5-amine
PubChem CID79959114
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC NameN-(5,5-dimethylthian-3-yl)-2-methyl-3H-benzimidazol-5-amine
SMILESCc1nc2ccc(NC3CSCC(C)(C)C3)cc2[nH]1
InChIInChI=1S/C15H21N3S/c1-10-16-13-5-4-11(6-14(13)17-10)18-12-7-15(2,3)9-19-8-12/h4-6,12,18H,7-9H2,1-3H3,(H,16,17)
InChIKeyIJYPHTAOPBTISD-UHFFFAOYSA-N
XLogP3.81
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(5,5-dimethylthian-3-yl)-2-methyl-3H-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 N-(5,5-dimethylthian-3-yl)-2-methyl-3H-benzimidazol-5-amine?
The IUPAC name of N-(5,5-dimethylthian-3-yl)-2-methyl-3H-benzimidazol-5-amine (CID 79959114) is N-(5,5-dimethylthian-3-yl)-2-methyl-3H-benzimidazol-5-amine.
What is the SMILES notation for N-(5,5-dimethylthian-3-yl)-2-methyl-3H-benzimidazol-5-amine?
The canonical SMILES for N-(5,5-dimethylthian-3-yl)-2-methyl-3H-benzimidazol-5-amine is Cc1nc2ccc(NC3CSCC(C)(C)C3)cc2[nH]1.
What is the InChIKey of N-(5,5-dimethylthian-3-yl)-2-methyl-3H-benzimidazol-5-amine?
The InChIKey is IJYPHTAOPBTISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-10-16-13-5-4-11(6-14(13)17-10)18-12-7-15(2,3)9-19-8-12/h4-6,12,18H,7-9H2,1-3H3,(H,16,17).
What are the key properties of N-(5,5-dimethylthian-3-yl)-2-methyl-3H-benzimidazol-5-amine?
N-(5,5-dimethylthian-3-yl)-2-methyl-3H-benzimidazol-5-amine has a molecular weight of 275.42 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethylthian-3-yl)-2-methyl-3H-benzimidazol-5-amine is sourced from PubChem (CID 79959114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).