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

C13H15NS2 — CID 86177235

IUPAC3-(2,4-dimethylphenyl)-4,5-dimethyl-1,3-thiazole-2-thione
SMILESCc1ccc(-n2c(C)c(C)sc2=S)c(C)c1
InChIInChI=1S/C13H15NS2/c1-8-5-6-12(9(2)7-8)14-10(3)11(4)16-13(14)15/h5-7H,1-4H3
InChIKeyMPAGFFXZWGKRLH-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.50
Rot. Bonds1

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

3-(2,4-dimethylphenyl)-4,5-dimethyl-1,3-thiazole-2-thione (PubChem CID 86177235) has the molecular formula C13H15NS2 and a molecular weight of 249.40 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-4,5-dimethyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-4,5-dimethyl-1,3-thiazole-2-thione
PubChem CID86177235
Molecular FormulaC13H15NS2
Molecular Weight249.40 g/mol
Exact Mass249.06
IUPAC Name3-(2,4-dimethylphenyl)-4,5-dimethyl-1,3-thiazole-2-thione
SMILESCc1ccc(-n2c(C)c(C)sc2=S)c(C)c1
InChIInChI=1S/C13H15NS2/c1-8-5-6-12(9(2)7-8)14-10(3)11(4)16-13(14)15/h5-7H,1-4H3
InChIKeyMPAGFFXZWGKRLH-UHFFFAOYSA-N
XLogP4.50
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.50
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-(2,4-dimethylphenyl)-4,5-dimethyl-1,3-thiazole-2-thione?
The IUPAC name of 3-(2,4-dimethylphenyl)-4,5-dimethyl-1,3-thiazole-2-thione (CID 86177235) is 3-(2,4-dimethylphenyl)-4,5-dimethyl-1,3-thiazole-2-thione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-4,5-dimethyl-1,3-thiazole-2-thione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-4,5-dimethyl-1,3-thiazole-2-thione is Cc1ccc(-n2c(C)c(C)sc2=S)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-4,5-dimethyl-1,3-thiazole-2-thione?
The InChIKey is MPAGFFXZWGKRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS2/c1-8-5-6-12(9(2)7-8)14-10(3)11(4)16-13(14)15/h5-7H,1-4H3.
What are the key properties of 3-(2,4-dimethylphenyl)-4,5-dimethyl-1,3-thiazole-2-thione?
3-(2,4-dimethylphenyl)-4,5-dimethyl-1,3-thiazole-2-thione has a molecular weight of 249.40 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-4,5-dimethyl-1,3-thiazole-2-thione is sourced from PubChem (CID 86177235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).