6-tert-butyl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole

C17H19N3OS — CID 20518169

IUPAC6-tert-butyl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole
SMILESCC(C)(C)c1ccc2nc(S(=O)Cc3ccccn3)[nH]c2c1
InChIInChI=1S/C17H19N3OS/c1-17(2,3)12-7-8-14-15(10-12)20-16(19-14)22(21)11-13-6-4-5-9-18-13/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyLAOSSADLWFCVFL-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.56
Rot. Bonds3

About 6-tert-butyl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole

6-tert-butyl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole (PubChem CID 20518169) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 6-tert-butyl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-tert-butyl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole
PubChem CID20518169
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name6-tert-butyl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole
SMILESCC(C)(C)c1ccc2nc(S(=O)Cc3ccccn3)[nH]c2c1
InChIInChI=1S/C17H19N3OS/c1-17(2,3)12-7-8-14-15(10-12)20-16(19-14)22(21)11-13-6-4-5-9-18-13/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyLAOSSADLWFCVFL-UHFFFAOYSA-N
XLogP3.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-tert-butyl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole with MolForge

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

Launch Full Analysis

Related Compounds

6-propan-2-yl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole
CID 13018825
6-methoxy-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole
CID 13018818
N-ethyl-2-(pyridin-2-ylmethylsulfinyl)-1H-imidazo[4,5-b]pyridin-5-amine
CID 110183098
2-[(5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 70405457
2-[(6-methyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-amine
CID 79260541
2-[(4-methoxy-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 54076152
2-[[4-(2-ethoxyethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 112758398
6-fluoro-2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 14902026
2-[(4-methoxy-5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 163684206
sodium;hydride;2-[[4-(2-methoxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 173309556
2-[(1-methylpyrazol-3-yl)methylsulfinyl]-3H-benzimidazol-5-amine
CID 82877295
2-[(4-methylphenyl)sulfinylmethyl]pyridine
CID 14545769

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole?
The IUPAC name of 6-tert-butyl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole (CID 20518169) is 6-tert-butyl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole.
What is the SMILES notation for 6-tert-butyl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole?
The canonical SMILES for 6-tert-butyl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole is CC(C)(C)c1ccc2nc(S(=O)Cc3ccccn3)[nH]c2c1.
What is the InChIKey of 6-tert-butyl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole?
The InChIKey is LAOSSADLWFCVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-17(2,3)12-7-8-14-15(10-12)20-16(19-14)22(21)11-13-6-4-5-9-18-13/h4-10H,11H2,1-3H3,(H,19,20).
What are the key properties of 6-tert-butyl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole?
6-tert-butyl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole has a molecular weight of 313.43 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole is sourced from PubChem (CID 20518169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).