N-[(4-imidazol-1-ylphenyl)methyl]-2-methylsulfinylethanamine

C13H17N3OS — CID 115632439

IUPACN-[(4-imidazol-1-ylphenyl)methyl]-2-methylsulfinylethanamine
SMILESCS(=O)CCNCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C13H17N3OS/c1-18(17)9-7-14-10-12-2-4-13(5-3-12)16-8-6-15-11-16/h2-6,8,11,14H,7,9-10H2,1H3
InChIKeyKFOIYYDHJCDOEP-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.34
Rot. Bonds6

About N-[(4-imidazol-1-ylphenyl)methyl]-2-methylsulfinylethanamine

N-[(4-imidazol-1-ylphenyl)methyl]-2-methylsulfinylethanamine (PubChem CID 115632439) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-[(4-imidazol-1-ylphenyl)methyl]-2-methylsulfinylethanamine.

Molecular Properties

Compound NameN-[(4-imidazol-1-ylphenyl)methyl]-2-methylsulfinylethanamine
PubChem CID115632439
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-[(4-imidazol-1-ylphenyl)methyl]-2-methylsulfinylethanamine
SMILESCS(=O)CCNCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C13H17N3OS/c1-18(17)9-7-14-10-12-2-4-13(5-3-12)16-8-6-15-11-16/h2-6,8,11,14H,7,9-10H2,1H3
InChIKeyKFOIYYDHJCDOEP-UHFFFAOYSA-N
XLogP1.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-imidazol-1-ylphenyl)methyl]-2-methylsulfinylethanamine 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

N-[(4-imidazol-1-ylphenyl)methyl]propan-1-amine
CID 43213832
N-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine
CID 43220439
N-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine
CID 43220295
3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid
CID 43466403
N-[(4-imidazol-1-ylphenyl)methyl]octan-1-amine
CID 78911236
N-[2-[(4-imidazol-1-ylphenyl)methylamino]ethyl]-2-methylpropanamide;hydrochloride
CID 47008281
N-[(4-bromophenyl)methyl]-1-(4-imidazol-1-ylphenyl)methanamine
CID 60781344
N-[(4-imidazol-1-ylphenyl)methyl]-2-thiophen-2-ylethanamine
CID 43221446
N'-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-N'-propylethane-1,2-diamine
CID 103720781
1-[(4-imidazol-1-ylphenyl)methylamino]-4-methylpentan-3-ol
CID 111468204
5-[(4-imidazol-1-ylphenyl)methylamino]pentan-2-ol
CID 107267783
2-[(4-imidazol-1-ylphenyl)methylamino]-N-propylacetamide
CID 43221383

Frequently Asked Questions

What is the IUPAC name of N-[(4-imidazol-1-ylphenyl)methyl]-2-methylsulfinylethanamine?
The IUPAC name of N-[(4-imidazol-1-ylphenyl)methyl]-2-methylsulfinylethanamine (CID 115632439) is N-[(4-imidazol-1-ylphenyl)methyl]-2-methylsulfinylethanamine.
What is the SMILES notation for N-[(4-imidazol-1-ylphenyl)methyl]-2-methylsulfinylethanamine?
The canonical SMILES for N-[(4-imidazol-1-ylphenyl)methyl]-2-methylsulfinylethanamine is CS(=O)CCNCc1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[(4-imidazol-1-ylphenyl)methyl]-2-methylsulfinylethanamine?
The InChIKey is KFOIYYDHJCDOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-18(17)9-7-14-10-12-2-4-13(5-3-12)16-8-6-15-11-16/h2-6,8,11,14H,7,9-10H2,1H3.
What are the key properties of N-[(4-imidazol-1-ylphenyl)methyl]-2-methylsulfinylethanamine?
N-[(4-imidazol-1-ylphenyl)methyl]-2-methylsulfinylethanamine has a molecular weight of 263.37 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-imidazol-1-ylphenyl)methyl]-2-methylsulfinylethanamine is sourced from PubChem (CID 115632439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).