4-hydroxy-5-(2-phenylethyliminomethyl)-3H-1,3-thiazole-2-thione

C12H12N2OS2 — CID 3253179

IUPAC4-hydroxy-5-(2-phenylethyliminomethyl)-3H-1,3-thiazole-2-thione
SMILESOc1[nH]c(=S)sc1/C=N/CCc1ccccc1
InChIInChI=1S/C12H12N2OS2/c15-11-10(17-12(16)14-11)8-13-7-6-9-4-2-1-3-5-9/h1-5,8,15H,6-7H2,(H,14,16)/b13-8+
InChIKeyYFXKOHIFTNQDKN-MDWZMJQESA-N
MW264.38 g/mol
LogP3.17
Rot. Bonds4

About 4-hydroxy-5-(2-phenylethyliminomethyl)-3H-1,3-thiazole-2-thione

4-hydroxy-5-(2-phenylethyliminomethyl)-3H-1,3-thiazole-2-thione (PubChem CID 3253179) has the molecular formula C12H12N2OS2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 4-hydroxy-5-(2-phenylethyliminomethyl)-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-5-(2-phenylethyliminomethyl)-3H-1,3-thiazole-2-thione
PubChem CID3253179
Molecular FormulaC12H12N2OS2
Molecular Weight264.38 g/mol
Exact Mass264.04
IUPAC Name4-hydroxy-5-(2-phenylethyliminomethyl)-3H-1,3-thiazole-2-thione
SMILESOc1[nH]c(=S)sc1/C=N/CCc1ccccc1
InChIInChI=1S/C12H12N2OS2/c15-11-10(17-12(16)14-11)8-13-7-6-9-4-2-1-3-5-9/h1-5,8,15H,6-7H2,(H,14,16)/b13-8+
InChIKeyYFXKOHIFTNQDKN-MDWZMJQESA-N
XLogP3.17
TPSA48.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(2-phenylethyliminomethyl)-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-5-(2-phenylethyliminomethyl)-3H-1,3-thiazole-2-thione (CID 3253179) is 4-hydroxy-5-(2-phenylethyliminomethyl)-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-5-(2-phenylethyliminomethyl)-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-5-(2-phenylethyliminomethyl)-3H-1,3-thiazole-2-thione is Oc1[nH]c(=S)sc1/C=N/CCc1ccccc1.
What is the InChIKey of 4-hydroxy-5-(2-phenylethyliminomethyl)-3H-1,3-thiazole-2-thione?
The InChIKey is YFXKOHIFTNQDKN-MDWZMJQESA-N. The full InChI is InChI=1S/C12H12N2OS2/c15-11-10(17-12(16)14-11)8-13-7-6-9-4-2-1-3-5-9/h1-5,8,15H,6-7H2,(H,14,16)/b13-8+.
What are the key properties of 4-hydroxy-5-(2-phenylethyliminomethyl)-3H-1,3-thiazole-2-thione?
4-hydroxy-5-(2-phenylethyliminomethyl)-3H-1,3-thiazole-2-thione has a molecular weight of 264.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(2-phenylethyliminomethyl)-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 3253179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).