2-(3aH-benzimidazol-2-ylsulfinylmethyl)-N,N-dimethylaniline

C16H17N3OS — CID 53423015

IUPAC2-(3aH-benzimidazol-2-ylsulfinylmethyl)-N,N-dimethylaniline
SMILESCN(C)c1ccccc1CS(=O)C1=NC2C=CC=CC2=N1
InChIInChI=1S/C16H17N3OS/c1-19(2)15-10-6-3-7-12(15)11-21(20)16-17-13-8-4-5-9-14(13)18-16/h3-10,13H,11H2,1-2H3
InChIKeyPJTUQIQNDQAIPK-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.31
Rot. Bonds3

About 2-(3aH-benzimidazol-2-ylsulfinylmethyl)-N,N-dimethylaniline

2-(3aH-benzimidazol-2-ylsulfinylmethyl)-N,N-dimethylaniline (PubChem CID 53423015) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-(3aH-benzimidazol-2-ylsulfinylmethyl)-N,N-dimethylaniline.

Molecular Properties

Compound Name2-(3aH-benzimidazol-2-ylsulfinylmethyl)-N,N-dimethylaniline
PubChem CID53423015
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name2-(3aH-benzimidazol-2-ylsulfinylmethyl)-N,N-dimethylaniline
SMILESCN(C)c1ccccc1CS(=O)C1=NC2C=CC=CC2=N1
InChIInChI=1S/C16H17N3OS/c1-19(2)15-10-6-3-7-12(15)11-21(20)16-17-13-8-4-5-9-14(13)18-16/h3-10,13H,11H2,1-2H3
InChIKeyPJTUQIQNDQAIPK-UHFFFAOYSA-N
XLogP2.31
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3aH-benzimidazol-2-ylsulfinylmethyl)-N,N-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-[[2-(1H-imidazol-2-yl)phenyl]sulfinylmethyl]-N,N-dimethylaniline
CID 56992031
2-(cyclohexa-2,4-dien-1-ylmethyl)-N,N-dimethylaniline
CID 163487751
2-(5H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline
CID 70397296
2-[(5-ethylsulfinyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfinylmethyl]-N,N-dimethylaniline
CID 14329453
N,N-dimethyl-2-[[1-(5-methyl-2-pyridinyl)imidazol-2-yl]sulfinylmethyl]aniline
CID 10759607
N,N-dimethyl-2-[(3-phenyl-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl)sulfinylmethyl]aniline
CID 10499090
2-(cyclopropylmethyl)-N,N-dimethylaniline
CID 90792914
2-[(7-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfinylmethyl]-N,N-dimethylaniline
CID 19820955
N,N-dimethyl-2-(nitrosomethyl)aniline
CID 91088009
3-[(S)-[2-(dimethylamino)phenyl]sulfinyl]propan-1-ol
CID 11746361
2-[[1-(3-methoxy-2-pyridinyl)imidazol-2-yl]sulfinylmethyl]-N,N-dimethylaniline
CID 10618259
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-N,N-dimethylaniline
CID 174458688

Frequently Asked Questions

What is the IUPAC name of 2-(3aH-benzimidazol-2-ylsulfinylmethyl)-N,N-dimethylaniline?
The IUPAC name of 2-(3aH-benzimidazol-2-ylsulfinylmethyl)-N,N-dimethylaniline (CID 53423015) is 2-(3aH-benzimidazol-2-ylsulfinylmethyl)-N,N-dimethylaniline.
What is the SMILES notation for 2-(3aH-benzimidazol-2-ylsulfinylmethyl)-N,N-dimethylaniline?
The canonical SMILES for 2-(3aH-benzimidazol-2-ylsulfinylmethyl)-N,N-dimethylaniline is CN(C)c1ccccc1CS(=O)C1=NC2C=CC=CC2=N1.
What is the InChIKey of 2-(3aH-benzimidazol-2-ylsulfinylmethyl)-N,N-dimethylaniline?
The InChIKey is PJTUQIQNDQAIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-19(2)15-10-6-3-7-12(15)11-21(20)16-17-13-8-4-5-9-14(13)18-16/h3-10,13H,11H2,1-2H3.
What are the key properties of 2-(3aH-benzimidazol-2-ylsulfinylmethyl)-N,N-dimethylaniline?
2-(3aH-benzimidazol-2-ylsulfinylmethyl)-N,N-dimethylaniline has a molecular weight of 299.40 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3aH-benzimidazol-2-ylsulfinylmethyl)-N,N-dimethylaniline is sourced from PubChem (CID 53423015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).