2-[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline

C17H16N2S2 — CID 66066798

IUPAC2-[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
SMILESCc1ccc(SCc2nc(-c3ccccc3N)cs2)cc1
InChIInChI=1S/C17H16N2S2/c1-12-6-8-13(9-7-12)20-11-17-19-16(10-21-17)14-4-2-3-5-15(14)18/h2-10H,11,18H2,1H3
InChIKeyWHTCRWVOUILWJY-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.99
Rot. Bonds4

About 2-[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline

2-[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline (PubChem CID 66066798) has the molecular formula C17H16N2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name2-[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
PubChem CID66066798
Molecular FormulaC17H16N2S2
Molecular Weight312.46 g/mol
Exact Mass312.08
IUPAC Name2-[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
SMILESCc1ccc(SCc2nc(-c3ccccc3N)cs2)cc1
InChIInChI=1S/C17H16N2S2/c1-12-6-8-13(9-7-12)20-11-17-19-16(10-21-17)14-4-2-3-5-15(14)18/h2-10H,11,18H2,1H3
InChIKeyWHTCRWVOUILWJY-UHFFFAOYSA-N
XLogP4.99
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.99
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-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline?
The IUPAC name of 2-[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline (CID 66066798) is 2-[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 2-[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 2-[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline is Cc1ccc(SCc2nc(-c3ccccc3N)cs2)cc1.
What is the InChIKey of 2-[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline?
The InChIKey is WHTCRWVOUILWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S2/c1-12-6-8-13(9-7-12)20-11-17-19-16(10-21-17)14-4-2-3-5-15(14)18/h2-10H,11,18H2,1H3.
What are the key properties of 2-[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline?
2-[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline has a molecular weight of 312.46 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 66066798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).