3-(2,5-dimethylphenyl)-4-methyl-1,3-thiazole-2-thione

C12H13NS2 — CID 86177232

IUPAC3-(2,5-dimethylphenyl)-4-methyl-1,3-thiazole-2-thione
SMILESCc1ccc(C)c(-n2c(C)csc2=S)c1
InChIInChI=1S/C12H13NS2/c1-8-4-5-9(2)11(6-8)13-10(3)7-15-12(13)14/h4-7H,1-3H3
InChIKeyCDJGCOAWZUHQAY-UHFFFAOYSA-N
MW235.38 g/mol
LogP4.19
Rot. Bonds1

About 3-(2,5-dimethylphenyl)-4-methyl-1,3-thiazole-2-thione

3-(2,5-dimethylphenyl)-4-methyl-1,3-thiazole-2-thione (PubChem CID 86177232) has the molecular formula C12H13NS2 and a molecular weight of 235.38 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-4-methyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-4-methyl-1,3-thiazole-2-thione
PubChem CID86177232
Molecular FormulaC12H13NS2
Molecular Weight235.38 g/mol
Exact Mass235.05
IUPAC Name3-(2,5-dimethylphenyl)-4-methyl-1,3-thiazole-2-thione
SMILESCc1ccc(C)c(-n2c(C)csc2=S)c1
InChIInChI=1S/C12H13NS2/c1-8-4-5-9(2)11(6-8)13-10(3)7-15-12(13)14/h4-7H,1-3H3
InChIKeyCDJGCOAWZUHQAY-UHFFFAOYSA-N
XLogP4.19
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.38
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-4-methyl-1,3-thiazole-2-thione?
The IUPAC name of 3-(2,5-dimethylphenyl)-4-methyl-1,3-thiazole-2-thione (CID 86177232) is 3-(2,5-dimethylphenyl)-4-methyl-1,3-thiazole-2-thione.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-4-methyl-1,3-thiazole-2-thione?
The canonical SMILES for 3-(2,5-dimethylphenyl)-4-methyl-1,3-thiazole-2-thione is Cc1ccc(C)c(-n2c(C)csc2=S)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-4-methyl-1,3-thiazole-2-thione?
The InChIKey is CDJGCOAWZUHQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS2/c1-8-4-5-9(2)11(6-8)13-10(3)7-15-12(13)14/h4-7H,1-3H3.
What are the key properties of 3-(2,5-dimethylphenyl)-4-methyl-1,3-thiazole-2-thione?
3-(2,5-dimethylphenyl)-4-methyl-1,3-thiazole-2-thione has a molecular weight of 235.38 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-4-methyl-1,3-thiazole-2-thione is sourced from PubChem (CID 86177232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).