4-hydroxy-3-phenyl-5-propan-2-yl-1H-imidazole-2-thione

C12H14N2OS — CID 91536517

IUPAC4-hydroxy-3-phenyl-5-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1[nH]c(=S)n(-c2ccccc2)c1O
InChIInChI=1S/C12H14N2OS/c1-8(2)10-11(15)14(12(16)13-10)9-6-4-3-5-7-9/h3-8,15H,1-2H3,(H,13,16)
InChIKeyJSKBPEIHHZPJFT-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.36
Rot. Bonds2

About 4-hydroxy-3-phenyl-5-propan-2-yl-1H-imidazole-2-thione

4-hydroxy-3-phenyl-5-propan-2-yl-1H-imidazole-2-thione (PubChem CID 91536517) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 4-hydroxy-3-phenyl-5-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-3-phenyl-5-propan-2-yl-1H-imidazole-2-thione
PubChem CID91536517
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name4-hydroxy-3-phenyl-5-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1[nH]c(=S)n(-c2ccccc2)c1O
InChIInChI=1S/C12H14N2OS/c1-8(2)10-11(15)14(12(16)13-10)9-6-4-3-5-7-9/h3-8,15H,1-2H3,(H,13,16)
InChIKeyJSKBPEIHHZPJFT-UHFFFAOYSA-N
XLogP3.36
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-4-hydroxy-5-propan-2-yl-1H-imidazol-2-one
CID 91265163
5-(benzylsulfanylmethyl)-4-hydroxy-3-phenyl-1H-imidazole-2-thione
CID 54386359
2-(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)ethylsulfanylformic acid
CID 90772932
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
(2Z)-2-[(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)methylidene]naphthalen-1-one
CID 137269714
3,4,5-triphenyl-1H-imidazole-2-thione
CID 807387
6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 760742
3-phenyl-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one
CID 14201302
6-hydroxy-5-[2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 91468087
5-hydroxy-4-methyl-1-phenyl-3-(4-phenylsulfanylphenyl)imidazole-2-thione
CID 91189693
4-hydroxy-5-methyl-1-(4-phenoxyphenyl)-3-phenylimidazole-2-thione
CID 91321923
1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one
CID 90706302

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-phenyl-5-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 4-hydroxy-3-phenyl-5-propan-2-yl-1H-imidazole-2-thione (CID 91536517) is 4-hydroxy-3-phenyl-5-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 4-hydroxy-3-phenyl-5-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 4-hydroxy-3-phenyl-5-propan-2-yl-1H-imidazole-2-thione is CC(C)c1[nH]c(=S)n(-c2ccccc2)c1O.
What is the InChIKey of 4-hydroxy-3-phenyl-5-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is JSKBPEIHHZPJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-8(2)10-11(15)14(12(16)13-10)9-6-4-3-5-7-9/h3-8,15H,1-2H3,(H,13,16).
What are the key properties of 4-hydroxy-3-phenyl-5-propan-2-yl-1H-imidazole-2-thione?
4-hydroxy-3-phenyl-5-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 234.32 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-phenyl-5-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 91536517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).