2-(2-methylsulfanylphenyl)-4-(1,3-thiazol-2-yl)aniline

C16H14N2S2 — CID 174372738

IUPAC2-(2-methylsulfanylphenyl)-4-(1,3-thiazol-2-yl)aniline
SMILESCSc1ccccc1-c1cc(-c2nccs2)ccc1N
InChIInChI=1S/C16H14N2S2/c1-19-15-5-3-2-4-12(15)13-10-11(6-7-14(13)17)16-18-8-9-20-16/h2-10H,17H2,1H3
InChIKeyYWUJTOSVROCWLX-UHFFFAOYSA-N
MW298.44 g/mol
LogP4.78
Rot. Bonds3

About 2-(2-methylsulfanylphenyl)-4-(1,3-thiazol-2-yl)aniline

2-(2-methylsulfanylphenyl)-4-(1,3-thiazol-2-yl)aniline (PubChem CID 174372738) has the molecular formula C16H14N2S2 and a molecular weight of 298.44 g/mol. Its IUPAC name is 2-(2-methylsulfanylphenyl)-4-(1,3-thiazol-2-yl)aniline.

Molecular Properties

Compound Name2-(2-methylsulfanylphenyl)-4-(1,3-thiazol-2-yl)aniline
PubChem CID174372738
Molecular FormulaC16H14N2S2
Molecular Weight298.44 g/mol
Exact Mass298.06
IUPAC Name2-(2-methylsulfanylphenyl)-4-(1,3-thiazol-2-yl)aniline
SMILESCSc1ccccc1-c1cc(-c2nccs2)ccc1N
InChIInChI=1S/C16H14N2S2/c1-19-15-5-3-2-4-12(15)13-10-11(6-7-14(13)17)16-18-8-9-20-16/h2-10H,17H2,1H3
InChIKeyYWUJTOSVROCWLX-UHFFFAOYSA-N
XLogP4.78
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylphenyl)-4-(1,3-thiazol-2-yl)aniline?
The IUPAC name of 2-(2-methylsulfanylphenyl)-4-(1,3-thiazol-2-yl)aniline (CID 174372738) is 2-(2-methylsulfanylphenyl)-4-(1,3-thiazol-2-yl)aniline.
What is the SMILES notation for 2-(2-methylsulfanylphenyl)-4-(1,3-thiazol-2-yl)aniline?
The canonical SMILES for 2-(2-methylsulfanylphenyl)-4-(1,3-thiazol-2-yl)aniline is CSc1ccccc1-c1cc(-c2nccs2)ccc1N.
What is the InChIKey of 2-(2-methylsulfanylphenyl)-4-(1,3-thiazol-2-yl)aniline?
The InChIKey is YWUJTOSVROCWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S2/c1-19-15-5-3-2-4-12(15)13-10-11(6-7-14(13)17)16-18-8-9-20-16/h2-10H,17H2,1H3.
What are the key properties of 2-(2-methylsulfanylphenyl)-4-(1,3-thiazol-2-yl)aniline?
2-(2-methylsulfanylphenyl)-4-(1,3-thiazol-2-yl)aniline has a molecular weight of 298.44 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylphenyl)-4-(1,3-thiazol-2-yl)aniline is sourced from PubChem (CID 174372738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).