[2-(2,4-dimethylphenyl)-4-pyridinyl]methanethiol

C14H15NS — CID 58401383

IUPAC[2-(2,4-dimethylphenyl)-4-pyridinyl]methanethiol
SMILESCc1ccc(-c2cc(CS)ccn2)c(C)c1
InChIInChI=1S/C14H15NS/c1-10-3-4-13(11(2)7-10)14-8-12(9-16)5-6-15-14/h3-8,16H,9H2,1-2H3
InChIKeyAPOHRMBVIFURQW-UHFFFAOYSA-N
MW229.35 g/mol
LogP3.80
Rot. Bonds2

About [2-(2,4-dimethylphenyl)-4-pyridinyl]methanethiol

[2-(2,4-dimethylphenyl)-4-pyridinyl]methanethiol (PubChem CID 58401383) has the molecular formula C14H15NS and a molecular weight of 229.35 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-4-pyridinyl]methanethiol.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-4-pyridinyl]methanethiol
PubChem CID58401383
Molecular FormulaC14H15NS
Molecular Weight229.35 g/mol
Exact Mass229.09
IUPAC Name[2-(2,4-dimethylphenyl)-4-pyridinyl]methanethiol
SMILESCc1ccc(-c2cc(CS)ccn2)c(C)c1
InChIInChI=1S/C14H15NS/c1-10-3-4-13(11(2)7-10)14-8-12(9-16)5-6-15-14/h3-8,16H,9H2,1-2H3
InChIKeyAPOHRMBVIFURQW-UHFFFAOYSA-N
XLogP3.80
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-(2,4-dimethylphenyl)-4-pyridinyl]methanethiol 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-(2,4-dimethylphenyl)-4-fluoropyridine
CID 102824457
2-(2,4-dimethylphenyl)-4-phenylpyridine
CID 166502806
4-[4-(hydroxymethyl)-2-pyridinyl]-3-methylphenol
CID 136623405
2-(2,4-dimethylphenyl)pyridine;ethane
CID 143636710
2-bromo-4-(2,4-dimethylphenyl)pyrimidine
CID 116904235
[2-[4-(dimethylamino)-2-(methylaminomethyl)phenyl]-4-pyridinyl]methanethiol
CID 58401507
2-[4-(2,4-dimethylphenyl)pyrimidin-2-yl]ethanol
CID 116899554
4-(2,4-dimethylphenyl)-2-(trifluoromethyl)pyrimidine
CID 116903677
4-ethyl-2-(4-methylphenyl)pyridine
CID 165358443
4-(2,4-dimethylphenyl)-2-methoxypyridine
CID 90207417
[1-[4-(2,4-dimethylphenyl)pyrimidin-2-yl]cyclobutyl]methanamine
CID 116902682
[6-(2,4-dimethylphenyl)-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane
CID 169038830

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-4-pyridinyl]methanethiol?
The IUPAC name of [2-(2,4-dimethylphenyl)-4-pyridinyl]methanethiol (CID 58401383) is [2-(2,4-dimethylphenyl)-4-pyridinyl]methanethiol.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-4-pyridinyl]methanethiol?
The canonical SMILES for [2-(2,4-dimethylphenyl)-4-pyridinyl]methanethiol is Cc1ccc(-c2cc(CS)ccn2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-4-pyridinyl]methanethiol?
The InChIKey is APOHRMBVIFURQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NS/c1-10-3-4-13(11(2)7-10)14-8-12(9-16)5-6-15-14/h3-8,16H,9H2,1-2H3.
What are the key properties of [2-(2,4-dimethylphenyl)-4-pyridinyl]methanethiol?
[2-(2,4-dimethylphenyl)-4-pyridinyl]methanethiol has a molecular weight of 229.35 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)-4-pyridinyl]methanethiol is sourced from PubChem (CID 58401383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).