2-(4-aminophenyl)-3-methylbenzenethiol

C13H13NS — CID 174495276

IUPAC2-(4-aminophenyl)-3-methylbenzenethiol
SMILESCc1cccc(S)c1-c1ccc(N)cc1
InChIInChI=1S/C13H13NS/c1-9-3-2-4-12(15)13(9)10-5-7-11(14)8-6-10/h2-8,15H,14H2,1H3
InChIKeyRSFFMIWXYCNBLI-UHFFFAOYSA-N
MW215.32 g/mol
LogP3.53
Rot. Bonds1

About 2-(4-aminophenyl)-3-methylbenzenethiol

2-(4-aminophenyl)-3-methylbenzenethiol (PubChem CID 174495276) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is 2-(4-aminophenyl)-3-methylbenzenethiol.

Molecular Properties

Compound Name2-(4-aminophenyl)-3-methylbenzenethiol
PubChem CID174495276
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name2-(4-aminophenyl)-3-methylbenzenethiol
SMILESCc1cccc(S)c1-c1ccc(N)cc1
InChIInChI=1S/C13H13NS/c1-9-3-2-4-12(15)13(9)10-5-7-11(14)8-6-10/h2-8,15H,14H2,1H3
InChIKeyRSFFMIWXYCNBLI-UHFFFAOYSA-N
XLogP3.53
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-(2-methylphenyl)benzenethiol
CID 5255685
4-(2,3,6-trimethylphenyl)aniline
CID 170384539
4-(2,3,5,6-tetramethylphenyl)aniline
CID 54912488
4-(2-fluoro-3-methylphenyl)aniline
CID 83394762
4-(2,6-dimethylphenyl)-2,6-dimethylaniline
CID 155131505
methyl 3-(2-methyl-6-sulfanylphenyl)benzoate
CID 174321079
4-(4-aminophenyl)-2,3,5,6-tetrakis(3-methylphenyl)aniline
CID 87615494
aluminum 2,3-dimethylbenzenethiol
CID 19021809
2-[4-(2,6-dimethylphenyl)phenyl]ethanamine
CID 82038957
2-phenyl-3-sulfanylphenol
CID 22259596
4-(4-aminophenyl)-2,3,5,6-tetramethylaniline;hydrate
CID 175596524
4-[3-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]aniline
CID 131995519

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-3-methylbenzenethiol?
The IUPAC name of 2-(4-aminophenyl)-3-methylbenzenethiol (CID 174495276) is 2-(4-aminophenyl)-3-methylbenzenethiol.
What is the SMILES notation for 2-(4-aminophenyl)-3-methylbenzenethiol?
The canonical SMILES for 2-(4-aminophenyl)-3-methylbenzenethiol is Cc1cccc(S)c1-c1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)-3-methylbenzenethiol?
The InChIKey is RSFFMIWXYCNBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS/c1-9-3-2-4-12(15)13(9)10-5-7-11(14)8-6-10/h2-8,15H,14H2,1H3.
What are the key properties of 2-(4-aminophenyl)-3-methylbenzenethiol?
2-(4-aminophenyl)-3-methylbenzenethiol has a molecular weight of 215.32 g/mol, XLogP of 3.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-3-methylbenzenethiol is sourced from PubChem (CID 174495276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).