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

C11H11NS2 — CID 10987831

IUPAC4,4-dimethyl-2-phenyl-1,3-thiazole-5-thione
SMILESCC1(C)N=C(c2ccccc2)SC1=S
InChIInChI=1S/C11H11NS2/c1-11(2)10(13)14-9(12-11)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyDEOGZNVFGOAPJB-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.29
Rot. Bonds1

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

4,4-dimethyl-2-phenyl-1,3-thiazole-5-thione (PubChem CID 10987831) has the molecular formula C11H11NS2 and a molecular weight of 221.35 g/mol. Its IUPAC name is 4,4-dimethyl-2-phenyl-1,3-thiazole-5-thione.

Molecular Properties

Compound Name4,4-dimethyl-2-phenyl-1,3-thiazole-5-thione
PubChem CID10987831
Molecular FormulaC11H11NS2
Molecular Weight221.35 g/mol
Exact Mass221.03
IUPAC Name4,4-dimethyl-2-phenyl-1,3-thiazole-5-thione
SMILESCC1(C)N=C(c2ccccc2)SC1=S
InChIInChI=1S/C11H11NS2/c1-11(2)10(13)14-9(12-11)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyDEOGZNVFGOAPJB-UHFFFAOYSA-N
XLogP3.29
TPSA12.36 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 ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thiazole, 4,5-dihydro-2-phenyl-
CID 200788
5-Methyl-2-phenyl-4,5-dihydro-1,3-thiazole
CID 211414
4H-1,3-Thiazine, 5,6-dihydro-4,4-dimethyl-2-phenyl-
CID 120429
Thiazole, 4,5-dihydro-2-(4-methylphenyl)-
CID 202678
Thiazole, 4,5-dihydro-2-(4-fluorophenyl)-
CID 3024538
Thiazole, 4,5-dihydro-4,4-dimethyl-2-(phenylmethyl)-
CID 3040932
4H-1,3-Thiazine, 5,6-dihydro-4,4-dimethyl-2-(2-phenylethenyl)-
CID 6078562
Thiazolium, 4,5-dihydro-3-methyl-2-phenyl-, iodide
CID 213651
Thiazole, 4,5-dihydro-2-(3-methylphenyl)-
CID 3024542
3-Thiazoline, 2-ethyl-4-phenyl-
CID 3050568
3-Ethyl-2-phenyl-4,5-dihydro-1,3-thiazol-3-ium iodide
CID 13425531
3-Thiazoline, 2-ethyl-2-methyl-4-phenyl-
CID 13738288

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-phenyl-1,3-thiazole-5-thione?
The IUPAC name of 4,4-dimethyl-2-phenyl-1,3-thiazole-5-thione (CID 10987831) is 4,4-dimethyl-2-phenyl-1,3-thiazole-5-thione.
What is the SMILES notation for 4,4-dimethyl-2-phenyl-1,3-thiazole-5-thione?
The canonical SMILES for 4,4-dimethyl-2-phenyl-1,3-thiazole-5-thione is CC1(C)N=C(c2ccccc2)SC1=S.
What is the InChIKey of 4,4-dimethyl-2-phenyl-1,3-thiazole-5-thione?
The InChIKey is DEOGZNVFGOAPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS2/c1-11(2)10(13)14-9(12-11)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of 4,4-dimethyl-2-phenyl-1,3-thiazole-5-thione?
4,4-dimethyl-2-phenyl-1,3-thiazole-5-thione has a molecular weight of 221.35 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-phenyl-1,3-thiazole-5-thione is sourced from PubChem (CID 10987831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).