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

C12H13NOS2 — CID 123924511

IUPAC4-hydroxy-5-methyl-3-(1-phenylethyl)-1,3-thiazole-2-thione
SMILESCc1sc(=S)n(C(C)c2ccccc2)c1O
InChIInChI=1S/C12H13NOS2/c1-8(10-6-4-3-5-7-10)13-11(14)9(2)16-12(13)15/h3-8,14H,1-2H3
InChIKeyLDHMGRJYDWDSMM-UHFFFAOYSA-N
MW251.38 g/mol
LogP3.90
Rot. Bonds2

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

4-hydroxy-5-methyl-3-(1-phenylethyl)-1,3-thiazole-2-thione (PubChem CID 123924511) has the molecular formula C12H13NOS2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-3-(1-phenylethyl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-5-methyl-3-(1-phenylethyl)-1,3-thiazole-2-thione
PubChem CID123924511
Molecular FormulaC12H13NOS2
Molecular Weight251.38 g/mol
Exact Mass251.04
IUPAC Name4-hydroxy-5-methyl-3-(1-phenylethyl)-1,3-thiazole-2-thione
SMILESCc1sc(=S)n(C(C)c2ccccc2)c1O
InChIInChI=1S/C12H13NOS2/c1-8(10-6-4-3-5-7-10)13-11(14)9(2)16-12(13)15/h3-8,14H,1-2H3
InChIKeyLDHMGRJYDWDSMM-UHFFFAOYSA-N
XLogP3.90
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxy-5-methyl-3-(1-phenylethyl)-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-5-methyl-3-(1-phenylethyl)-1,3-thiazole-2-thione (CID 123924511) is 4-hydroxy-5-methyl-3-(1-phenylethyl)-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-5-methyl-3-(1-phenylethyl)-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-5-methyl-3-(1-phenylethyl)-1,3-thiazole-2-thione is Cc1sc(=S)n(C(C)c2ccccc2)c1O.
What is the InChIKey of 4-hydroxy-5-methyl-3-(1-phenylethyl)-1,3-thiazole-2-thione?
The InChIKey is LDHMGRJYDWDSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS2/c1-8(10-6-4-3-5-7-10)13-11(14)9(2)16-12(13)15/h3-8,14H,1-2H3.
What are the key properties of 4-hydroxy-5-methyl-3-(1-phenylethyl)-1,3-thiazole-2-thione?
4-hydroxy-5-methyl-3-(1-phenylethyl)-1,3-thiazole-2-thione has a molecular weight of 251.38 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-3-(1-phenylethyl)-1,3-thiazole-2-thione is sourced from PubChem (CID 123924511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).