3-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]-1H-imidazole-2-thione

C12H14N2O2S2 — CID 170820691

IUPAC3-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]-1H-imidazole-2-thione
SMILESOC(CS)C(O)c1ccc(-n2cc[nH]c2=S)cc1
InChIInChI=1S/C12H14N2O2S2/c15-10(7-17)11(16)8-1-3-9(4-2-8)14-6-5-13-12(14)18/h1-6,10-11,15-17H,7H2,(H,13,18)
InChIKeyRXWZRKPTPKGDJP-UHFFFAOYSA-N
MW282.39 g/mol
LogP1.86
Rot. Bonds4

About 3-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]-1H-imidazole-2-thione

3-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]-1H-imidazole-2-thione (PubChem CID 170820691) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]-1H-imidazole-2-thione
PubChem CID170820691
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Name3-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]-1H-imidazole-2-thione
SMILESOC(CS)C(O)c1ccc(-n2cc[nH]c2=S)cc1
InChIInChI=1S/C12H14N2O2S2/c15-10(7-17)11(16)8-1-3-9(4-2-8)14-6-5-13-12(14)18/h1-6,10-11,15-17H,7H2,(H,13,18)
InChIKeyRXWZRKPTPKGDJP-UHFFFAOYSA-N
XLogP1.86
TPSA61.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3,4-dihydroxy-4-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]butyl]carbamate
CID 171889240
3-(4-phosphanylphenyl)-1H-imidazole-2-thione
CID 144612494
3-(4-methylphenyl)-1H-imidazole-2-thione;zinc
CID 174450728
1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol
CID 170820927
3-(4-nitrophenyl)-1H-imidazole-2-thione
CID 2760201
1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol
CID 170820129
1-(4-phenylphenyl)-3-sulfanylpropane-1,2-diol
CID 170820677
1-(1H-pyrrol-3-yl)-3-sulfanylpropane-1,2-diol
CID 170821259
3-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 139176798
N-heptyl-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide
CID 18629794
3-(3-fluorophenyl)-1H-imidazole-2-thione
CID 2737474
1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
CID 170819644

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]-1H-imidazole-2-thione (CID 170820691) is 3-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]-1H-imidazole-2-thione is OC(CS)C(O)c1ccc(-n2cc[nH]c2=S)cc1.
What is the InChIKey of 3-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]-1H-imidazole-2-thione?
The InChIKey is RXWZRKPTPKGDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c15-10(7-17)11(16)8-1-3-9(4-2-8)14-6-5-13-12(14)18/h1-6,10-11,15-17H,7H2,(H,13,18).
What are the key properties of 3-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]-1H-imidazole-2-thione?
3-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]-1H-imidazole-2-thione has a molecular weight of 282.39 g/mol, XLogP of 1.86, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]-1H-imidazole-2-thione is sourced from PubChem (CID 170820691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).