5-(benzylsulfanylmethyl)-4-hydroxy-3-phenyl-1H-imidazole-2-thione

C17H16N2OS2 — CID 54386359

IUPAC5-(benzylsulfanylmethyl)-4-hydroxy-3-phenyl-1H-imidazole-2-thione
SMILESOc1c(CSCc2ccccc2)[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C17H16N2OS2/c20-16-15(12-22-11-13-7-3-1-4-8-13)18-17(21)19(16)14-9-5-2-6-10-14/h1-10,20H,11-12H2,(H,18,21)
InChIKeyVDNBWTVXZDOUIG-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.67
Rot. Bonds5

About 5-(benzylsulfanylmethyl)-4-hydroxy-3-phenyl-1H-imidazole-2-thione

5-(benzylsulfanylmethyl)-4-hydroxy-3-phenyl-1H-imidazole-2-thione (PubChem CID 54386359) has the molecular formula C17H16N2OS2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 5-(benzylsulfanylmethyl)-4-hydroxy-3-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-(benzylsulfanylmethyl)-4-hydroxy-3-phenyl-1H-imidazole-2-thione
PubChem CID54386359
Molecular FormulaC17H16N2OS2
Molecular Weight328.46 g/mol
Exact Mass328.07
IUPAC Name5-(benzylsulfanylmethyl)-4-hydroxy-3-phenyl-1H-imidazole-2-thione
SMILESOc1c(CSCc2ccccc2)[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C17H16N2OS2/c20-16-15(12-22-11-13-7-3-1-4-8-13)18-17(21)19(16)14-9-5-2-6-10-14/h1-10,20H,11-12H2,(H,18,21)
InChIKeyVDNBWTVXZDOUIG-UHFFFAOYSA-N
XLogP4.67
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.67
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
benzylsulfanylmethylbenzene;1,1'-biphenyl
CID 66703910
3-(benzylsulfanylmethyl)-5-hydroxy-1H-imidazol-2-one
CID 57221557
6-ethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 144746796
3-benzyl-4-hydroxy-5-(2-methylsulfanylethyl)-1H-imidazole-2-thione
CID 91249406
3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione
CID 27518493
3-(benzylsulfanylmethyl)-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazole-5-thione
CID 27518494
3-[(2,6-dichlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 1483478
3-(benzylsulfanylmethyl)-5-cyclopropyl-4-hydroxy-1H-imidazol-2-one
CID 90920142
(2Z)-2-[(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)methylidene]naphthalen-1-one
CID 137269714
[4-(benzylsulfanylmethyl)phenyl]oxidanium
CID 102123467
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174

Frequently Asked Questions

What is the IUPAC name of 5-(benzylsulfanylmethyl)-4-hydroxy-3-phenyl-1H-imidazole-2-thione?
The IUPAC name of 5-(benzylsulfanylmethyl)-4-hydroxy-3-phenyl-1H-imidazole-2-thione (CID 54386359) is 5-(benzylsulfanylmethyl)-4-hydroxy-3-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 5-(benzylsulfanylmethyl)-4-hydroxy-3-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 5-(benzylsulfanylmethyl)-4-hydroxy-3-phenyl-1H-imidazole-2-thione is Oc1c(CSCc2ccccc2)[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 5-(benzylsulfanylmethyl)-4-hydroxy-3-phenyl-1H-imidazole-2-thione?
The InChIKey is VDNBWTVXZDOUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS2/c20-16-15(12-22-11-13-7-3-1-4-8-13)18-17(21)19(16)14-9-5-2-6-10-14/h1-10,20H,11-12H2,(H,18,21).
What are the key properties of 5-(benzylsulfanylmethyl)-4-hydroxy-3-phenyl-1H-imidazole-2-thione?
5-(benzylsulfanylmethyl)-4-hydroxy-3-phenyl-1H-imidazole-2-thione has a molecular weight of 328.46 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylsulfanylmethyl)-4-hydroxy-3-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 54386359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).