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

C17H16N2S2 — CID 43248905

IUPAC2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline
SMILESCc1ccc(-c2nc(CSc3ccccc3N)cs2)cc1
InChIInChI=1S/C17H16N2S2/c1-12-6-8-13(9-7-12)17-19-14(11-21-17)10-20-16-5-3-2-4-15(16)18/h2-9,11H,10,18H2,1H3
InChIKeyLIJYAVSIFBWXDR-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.99
Rot. Bonds4

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

2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline (PubChem CID 43248905) has the molecular formula C17H16N2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline
PubChem CID43248905
Molecular FormulaC17H16N2S2
Molecular Weight312.46 g/mol
Exact Mass312.08
IUPAC Name2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline
SMILESCc1ccc(-c2nc(CSc3ccccc3N)cs2)cc1
InChIInChI=1S/C17H16N2S2/c1-12-6-8-13(9-7-12)17-19-14(11-21-17)10-20-16-5-3-2-4-15(16)18/h2-9,11H,10,18H2,1H3
InChIKeyLIJYAVSIFBWXDR-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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Related Compounds

(2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol
CID 98082805
4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-2-(4-methylphenyl)-1,3-thiazole
CID 19727730
2-methyl-1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]propan-2-amine
CID 116888227
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridin-3-amine
CID 43300567
2-(4-methylphenyl)-4-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 7818447
2-(4-methylphenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 4819478
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethanamine
CID 3799257
4-[2-(4-methylphenyl)ethyl]-2-phenyl-1,3-thiazole
CID 155185709
4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 18228999
2-(4-chlorophenyl)-4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 46083230
3-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2433072
4-benzylsulfanyl-2-(4-methylphenyl)-1,3-thiazole
CID 51064856

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline?
The IUPAC name of 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline (CID 43248905) is 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline.
What is the SMILES notation for 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline?
The canonical SMILES for 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline is Cc1ccc(-c2nc(CSc3ccccc3N)cs2)cc1.
What is the InChIKey of 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline?
The InChIKey is LIJYAVSIFBWXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S2/c1-12-6-8-13(9-7-12)17-19-14(11-21-17)10-20-16-5-3-2-4-15(16)18/h2-9,11H,10,18H2,1H3.
What are the key properties of 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline?
2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]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)-1,3-thiazol-4-yl]methylsulfanyl]aniline is sourced from PubChem (CID 43248905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).