2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline

C16H17N3OS — CID 14064700

IUPAC2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline
SMILESCc1cc(C)c(N)c(CS(=O)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C16H17N3OS/c1-10-7-11(2)15(17)12(8-10)9-21(20)16-18-13-5-3-4-6-14(13)19-16/h3-8H,9,17H2,1-2H3,(H,18,19)
InChIKeyYNYLUJSJMKGAGC-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.07
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline

2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline (PubChem CID 14064700) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline
PubChem CID14064700
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline
SMILESCc1cc(C)c(N)c(CS(=O)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C16H17N3OS/c1-10-7-11(2)15(17)12(8-10)9-21(20)16-18-13-5-3-4-6-14(13)19-16/h3-8H,9,17H2,1-2H3,(H,18,19)
InChIKeyYNYLUJSJMKGAGC-UHFFFAOYSA-N
XLogP3.07
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline 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

2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline
CID 14064701
2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate
CID 22394066
2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole
CID 67700268
2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate
CID 87999037
2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid
CID 70232656
2-[(5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 70405457
2-[(4-methoxy-5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 163684206
2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline
CID 67817601
5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate
CID 22394087
2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine
CID 61367877
1H-benzimidazole-2-sulfinate
CID 23000784
2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 70481786

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline (CID 14064700) is 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline is Cc1cc(C)c(N)c(CS(=O)c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline?
The InChIKey is YNYLUJSJMKGAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-10-7-11(2)15(17)12(8-10)9-21(20)16-18-13-5-3-4-6-14(13)19-16/h3-8H,9,17H2,1-2H3,(H,18,19).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline?
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline has a molecular weight of 299.40 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline is sourced from PubChem (CID 14064700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).