1-(4,5-diphenyl-1H-imidazol-2-yl)-3-(1-methylimidazol-2-yl)sulfanyl-1-sulfanylpropan-2-ol

C22H22N4OS2 — CID 57039996

IUPAC1-(4,5-diphenyl-1H-imidazol-2-yl)-3-(1-methylimidazol-2-yl)sulfanyl-1-sulfanylpropan-2-ol
SMILESCn1ccnc1SCC(O)C(S)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C22H22N4OS2/c1-26-13-12-23-22(26)29-14-17(27)20(28)21-24-18(15-8-4-2-5-9-15)19(25-21)16-10-6-3-7-11-16/h2-13,17,20,27-28H,14H2,1H3,(H,24,25)
InChIKeyACCGFJSNHZEILS-UHFFFAOYSA-N
MW422.58 g/mol
LogP4.60
Rot. Bonds7

About 1-(4,5-diphenyl-1H-imidazol-2-yl)-3-(1-methylimidazol-2-yl)sulfanyl-1-sulfanylpropan-2-ol

1-(4,5-diphenyl-1H-imidazol-2-yl)-3-(1-methylimidazol-2-yl)sulfanyl-1-sulfanylpropan-2-ol (PubChem CID 57039996) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 1-(4,5-diphenyl-1H-imidazol-2-yl)-3-(1-methylimidazol-2-yl)sulfanyl-1-sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4,5-diphenyl-1H-imidazol-2-yl)-3-(1-methylimidazol-2-yl)sulfanyl-1-sulfanylpropan-2-ol
PubChem CID57039996
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC Name1-(4,5-diphenyl-1H-imidazol-2-yl)-3-(1-methylimidazol-2-yl)sulfanyl-1-sulfanylpropan-2-ol
SMILESCn1ccnc1SCC(O)C(S)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C22H22N4OS2/c1-26-13-12-23-22(26)29-14-17(27)20(28)21-24-18(15-8-4-2-5-9-15)19(25-21)16-10-6-3-7-11-16/h2-13,17,20,27-28H,14H2,1H3,(H,24,25)
InChIKeyACCGFJSNHZEILS-UHFFFAOYSA-N
XLogP4.60
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-diphenyl-1H-imidazol-2-yl)-3-(1-methylimidazol-2-yl)sulfanyl-1-sulfanylpropan-2-ol?
The IUPAC name of 1-(4,5-diphenyl-1H-imidazol-2-yl)-3-(1-methylimidazol-2-yl)sulfanyl-1-sulfanylpropan-2-ol (CID 57039996) is 1-(4,5-diphenyl-1H-imidazol-2-yl)-3-(1-methylimidazol-2-yl)sulfanyl-1-sulfanylpropan-2-ol.
What is the SMILES notation for 1-(4,5-diphenyl-1H-imidazol-2-yl)-3-(1-methylimidazol-2-yl)sulfanyl-1-sulfanylpropan-2-ol?
The canonical SMILES for 1-(4,5-diphenyl-1H-imidazol-2-yl)-3-(1-methylimidazol-2-yl)sulfanyl-1-sulfanylpropan-2-ol is Cn1ccnc1SCC(O)C(S)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.
What is the InChIKey of 1-(4,5-diphenyl-1H-imidazol-2-yl)-3-(1-methylimidazol-2-yl)sulfanyl-1-sulfanylpropan-2-ol?
The InChIKey is ACCGFJSNHZEILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-26-13-12-23-22(26)29-14-17(27)20(28)21-24-18(15-8-4-2-5-9-15)19(25-21)16-10-6-3-7-11-16/h2-13,17,20,27-28H,14H2,1H3,(H,24,25).
What are the key properties of 1-(4,5-diphenyl-1H-imidazol-2-yl)-3-(1-methylimidazol-2-yl)sulfanyl-1-sulfanylpropan-2-ol?
1-(4,5-diphenyl-1H-imidazol-2-yl)-3-(1-methylimidazol-2-yl)sulfanyl-1-sulfanylpropan-2-ol has a molecular weight of 422.58 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-diphenyl-1H-imidazol-2-yl)-3-(1-methylimidazol-2-yl)sulfanyl-1-sulfanylpropan-2-ol is sourced from PubChem (CID 57039996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).