3-benzyl-4-hydroxy-5-(2-methylsulfanylethyl)-1H-imidazole-2-thione

C13H16N2OS2 — CID 91249406

IUPAC3-benzyl-4-hydroxy-5-(2-methylsulfanylethyl)-1H-imidazole-2-thione
SMILESCSCCc1[nH]c(=S)n(Cc2ccccc2)c1O
InChIInChI=1S/C13H16N2OS2/c1-18-8-7-11-12(16)15(13(17)14-11)9-10-5-3-2-4-6-10/h2-6,16H,7-9H2,1H3,(H,14,17)
InChIKeyGNRPSYUYZVJZDG-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.21
Rot. Bonds5

About 3-benzyl-4-hydroxy-5-(2-methylsulfanylethyl)-1H-imidazole-2-thione

3-benzyl-4-hydroxy-5-(2-methylsulfanylethyl)-1H-imidazole-2-thione (PubChem CID 91249406) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 3-benzyl-4-hydroxy-5-(2-methylsulfanylethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-benzyl-4-hydroxy-5-(2-methylsulfanylethyl)-1H-imidazole-2-thione
PubChem CID91249406
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name3-benzyl-4-hydroxy-5-(2-methylsulfanylethyl)-1H-imidazole-2-thione
SMILESCSCCc1[nH]c(=S)n(Cc2ccccc2)c1O
InChIInChI=1S/C13H16N2OS2/c1-18-8-7-11-12(16)15(13(17)14-11)9-10-5-3-2-4-6-10/h2-6,16H,7-9H2,1H3,(H,14,17)
InChIKeyGNRPSYUYZVJZDG-UHFFFAOYSA-N
XLogP3.21
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)ethylsulfanylformic acid
CID 90772932
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CID 13402331
3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one;sulfur dioxide
CID 90764004
3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 20755130
5-(benzylsulfanylmethyl)-4-hydroxy-3-phenyl-1H-imidazole-2-thione
CID 54386359
3-benzyl-7-chloro-1H-benzimidazole-2-thione
CID 104836133
1-benzyl-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 83381278
3-benzyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 2779712
3-benzyl-4-propan-2-yl-1H-imidazole-2-thione
CID 12519164
3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one
CID 177325632
6-iodo-2-methylsulfanyl-1-[[4-(2-phenylethyl)phenyl]methyl]indol-4-ol
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CID 154657371

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-hydroxy-5-(2-methylsulfanylethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-benzyl-4-hydroxy-5-(2-methylsulfanylethyl)-1H-imidazole-2-thione (CID 91249406) is 3-benzyl-4-hydroxy-5-(2-methylsulfanylethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-benzyl-4-hydroxy-5-(2-methylsulfanylethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-benzyl-4-hydroxy-5-(2-methylsulfanylethyl)-1H-imidazole-2-thione is CSCCc1[nH]c(=S)n(Cc2ccccc2)c1O.
What is the InChIKey of 3-benzyl-4-hydroxy-5-(2-methylsulfanylethyl)-1H-imidazole-2-thione?
The InChIKey is GNRPSYUYZVJZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-18-8-7-11-12(16)15(13(17)14-11)9-10-5-3-2-4-6-10/h2-6,16H,7-9H2,1H3,(H,14,17).
What are the key properties of 3-benzyl-4-hydroxy-5-(2-methylsulfanylethyl)-1H-imidazole-2-thione?
3-benzyl-4-hydroxy-5-(2-methylsulfanylethyl)-1H-imidazole-2-thione has a molecular weight of 280.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-hydroxy-5-(2-methylsulfanylethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 91249406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).