3-[1-(1-methylimidazol-2-yl)sulfanylethyl]aniline

C12H15N3S — CID 61263872

IUPAC3-[1-(1-methylimidazol-2-yl)sulfanylethyl]aniline
SMILESCC(Sc1nccn1C)c1cccc(N)c1
InChIInChI=1S/C12H15N3S/c1-9(10-4-3-5-11(13)8-10)16-12-14-6-7-15(12)2/h3-9H,13H2,1-2H3
InChIKeyWAGIIXPVQHVZRC-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.86
Rot. Bonds3

About 3-[1-(1-methylimidazol-2-yl)sulfanylethyl]aniline

3-[1-(1-methylimidazol-2-yl)sulfanylethyl]aniline (PubChem CID 61263872) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-[1-(1-methylimidazol-2-yl)sulfanylethyl]aniline.

Molecular Properties

Compound Name3-[1-(1-methylimidazol-2-yl)sulfanylethyl]aniline
PubChem CID61263872
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name3-[1-(1-methylimidazol-2-yl)sulfanylethyl]aniline
SMILESCC(Sc1nccn1C)c1cccc(N)c1
InChIInChI=1S/C12H15N3S/c1-9(10-4-3-5-11(13)8-10)16-12-14-6-7-15(12)2/h3-9H,13H2,1-2H3
InChIKeyWAGIIXPVQHVZRC-UHFFFAOYSA-N
XLogP2.86
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-(1-methylimidazol-2-yl)sulfanylethyl]aniline 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

3-(1H-Imidazol-1-ylmethyl)aniline
CID 6481821
1-(4-Aminobenzyl)-1H-imidazole
CID 1265319
1-(m-Tolyl)imidazole
CID 520197
2-((1-benzyl-1H-imidazol-2-yl)thio)acetamide
CID 747727
N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 4186468
N-(3-fluoro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 4879501
2-((1-(2,5-dimethylphenyl)-1H-imidazol-2-yl)thio)acetamide
CID 7150916
1-methyl-2-[(4-nitrobenzyl)thio]-1H-imidazole
CID 712605
2-methylbenzyl 1-phenyl-1H-imidazol-2-yl sulfide
CID 1477494
4-ethylbenzyl 1-phenyl-1H-imidazol-2-yl sulfide
CID 1477535
1-Phenyl-2-[[4-(trifluoromethyl)phenyl]methylthio]imidazole
CID 3696046
4-[2-(1H-imidazol-1-yl)ethyl]aniline
CID 3523674

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-methylimidazol-2-yl)sulfanylethyl]aniline?
The IUPAC name of 3-[1-(1-methylimidazol-2-yl)sulfanylethyl]aniline (CID 61263872) is 3-[1-(1-methylimidazol-2-yl)sulfanylethyl]aniline.
What is the SMILES notation for 3-[1-(1-methylimidazol-2-yl)sulfanylethyl]aniline?
The canonical SMILES for 3-[1-(1-methylimidazol-2-yl)sulfanylethyl]aniline is CC(Sc1nccn1C)c1cccc(N)c1.
What is the InChIKey of 3-[1-(1-methylimidazol-2-yl)sulfanylethyl]aniline?
The InChIKey is WAGIIXPVQHVZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-9(10-4-3-5-11(13)8-10)16-12-14-6-7-15(12)2/h3-9H,13H2,1-2H3.
What are the key properties of 3-[1-(1-methylimidazol-2-yl)sulfanylethyl]aniline?
3-[1-(1-methylimidazol-2-yl)sulfanylethyl]aniline has a molecular weight of 233.34 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-methylimidazol-2-yl)sulfanylethyl]aniline is sourced from PubChem (CID 61263872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).