2-[(4-imidazol-1-ylphenyl)methylsulfanyl]-6-methylaniline

C17H17N3S — CID 79130354

IUPAC2-[(4-imidazol-1-ylphenyl)methylsulfanyl]-6-methylaniline
SMILESCc1cccc(SCc2ccc(-n3ccnc3)cc2)c1N
InChIInChI=1S/C17H17N3S/c1-13-3-2-4-16(17(13)18)21-11-14-5-7-15(8-6-14)20-10-9-19-12-20/h2-10,12H,11,18H2,1H3
InChIKeyOGBZHQRFWDXACU-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.06
Rot. Bonds4

About 2-[(4-imidazol-1-ylphenyl)methylsulfanyl]-6-methylaniline

2-[(4-imidazol-1-ylphenyl)methylsulfanyl]-6-methylaniline (PubChem CID 79130354) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[(4-imidazol-1-ylphenyl)methylsulfanyl]-6-methylaniline.

Molecular Properties

Compound Name2-[(4-imidazol-1-ylphenyl)methylsulfanyl]-6-methylaniline
PubChem CID79130354
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name2-[(4-imidazol-1-ylphenyl)methylsulfanyl]-6-methylaniline
SMILESCc1cccc(SCc2ccc(-n3ccnc3)cc2)c1N
InChIInChI=1S/C17H17N3S/c1-13-3-2-4-16(17(13)18)21-11-14-5-7-15(8-6-14)20-10-9-19-12-20/h2-10,12H,11,18H2,1H3
InChIKeyOGBZHQRFWDXACU-UHFFFAOYSA-N
XLogP4.06
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-imidazol-1-ylphenyl)methylsulfanyl]-6-methylaniline 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-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline
CID 79146462
5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 17453452
2-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylaniline
CID 79146565
1-[(4-imidazol-1-ylphenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 66230899
1-(4-butylphenyl)imidazole
CID 174821695
3-[(4-imidazol-1-ylphenyl)methylsulfanyl]propan-1-amine
CID 66218052
2-methyl-6-(pyridin-2-ylmethylsulfanyl)aniline
CID 79146225
2-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-methylaniline
CID 79146474
1-[4-(2-methoxyethylsulfanylmethyl)phenyl]imidazole
CID 75376269
2-[(2,5-dimethylpyrazol-3-yl)methylsulfanyl]-6-methylaniline
CID 79147512
1-[(4-imidazol-1-ylphenyl)methyl]-4-(2-methylphenyl)piperazine
CID 112801173
1-(4-imidazol-1-ylphenyl)ethanamine;dihydrochloride
CID 91654248

Frequently Asked Questions

What is the IUPAC name of 2-[(4-imidazol-1-ylphenyl)methylsulfanyl]-6-methylaniline?
The IUPAC name of 2-[(4-imidazol-1-ylphenyl)methylsulfanyl]-6-methylaniline (CID 79130354) is 2-[(4-imidazol-1-ylphenyl)methylsulfanyl]-6-methylaniline.
What is the SMILES notation for 2-[(4-imidazol-1-ylphenyl)methylsulfanyl]-6-methylaniline?
The canonical SMILES for 2-[(4-imidazol-1-ylphenyl)methylsulfanyl]-6-methylaniline is Cc1cccc(SCc2ccc(-n3ccnc3)cc2)c1N.
What is the InChIKey of 2-[(4-imidazol-1-ylphenyl)methylsulfanyl]-6-methylaniline?
The InChIKey is OGBZHQRFWDXACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-13-3-2-4-16(17(13)18)21-11-14-5-7-15(8-6-14)20-10-9-19-12-20/h2-10,12H,11,18H2,1H3.
What are the key properties of 2-[(4-imidazol-1-ylphenyl)methylsulfanyl]-6-methylaniline?
2-[(4-imidazol-1-ylphenyl)methylsulfanyl]-6-methylaniline has a molecular weight of 295.41 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-imidazol-1-ylphenyl)methylsulfanyl]-6-methylaniline is sourced from PubChem (CID 79130354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).