4,5-dimethyl-3-phenyl-1,3-thiazole-2-thione

C11H11NS2 — CID 15401860

IUPAC4,5-dimethyl-3-phenyl-1,3-thiazole-2-thione
SMILESCc1sc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C11H11NS2/c1-8-9(2)14-11(13)12(8)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyDOMBNTYUIQDNHU-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.89
Rot. Bonds1

About 4,5-dimethyl-3-phenyl-1,3-thiazole-2-thione

4,5-dimethyl-3-phenyl-1,3-thiazole-2-thione (PubChem CID 15401860) has the molecular formula C11H11NS2 and a molecular weight of 221.35 g/mol. Its IUPAC name is 4,5-dimethyl-3-phenyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4,5-dimethyl-3-phenyl-1,3-thiazole-2-thione
PubChem CID15401860
Molecular FormulaC11H11NS2
Molecular Weight221.35 g/mol
Exact Mass221.03
IUPAC Name4,5-dimethyl-3-phenyl-1,3-thiazole-2-thione
SMILESCc1sc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C11H11NS2/c1-8-9(2)14-11(13)12(8)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyDOMBNTYUIQDNHU-UHFFFAOYSA-N
XLogP3.89
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.89
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 4,5-dimethyl-3-phenyl-1,3-thiazole-2-thione?
The IUPAC name of 4,5-dimethyl-3-phenyl-1,3-thiazole-2-thione (CID 15401860) is 4,5-dimethyl-3-phenyl-1,3-thiazole-2-thione.
What is the SMILES notation for 4,5-dimethyl-3-phenyl-1,3-thiazole-2-thione?
The canonical SMILES for 4,5-dimethyl-3-phenyl-1,3-thiazole-2-thione is Cc1sc(=S)n(-c2ccccc2)c1C.
What is the InChIKey of 4,5-dimethyl-3-phenyl-1,3-thiazole-2-thione?
The InChIKey is DOMBNTYUIQDNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS2/c1-8-9(2)14-11(13)12(8)10-6-4-3-5-7-10/h3-7H,1-2H3.
What are the key properties of 4,5-dimethyl-3-phenyl-1,3-thiazole-2-thione?
4,5-dimethyl-3-phenyl-1,3-thiazole-2-thione has a molecular weight of 221.35 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-phenyl-1,3-thiazole-2-thione is sourced from PubChem (CID 15401860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).