5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid

C7H10N2O3S — CID 117224739

IUPAC5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
SMILESO=C(O)c1[nH]c(=S)[nH]c1CCCO
InChIInChI=1S/C7H10N2O3S/c10-3-1-2-4-5(6(11)12)9-7(13)8-4/h10H,1-3H2,(H,11,12)(H2,8,9,13)
InChIKeyWUQRZIJSHRWJEJ-UHFFFAOYSA-N
MW202.23 g/mol
LogP0.70
Rot. Bonds4

About 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid

5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid (PubChem CID 117224739) has the molecular formula C7H10N2O3S and a molecular weight of 202.23 g/mol. Its IUPAC name is 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
PubChem CID117224739
Molecular FormulaC7H10N2O3S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Name5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
SMILESO=C(O)c1[nH]c(=S)[nH]c1CCCO
InChIInChI=1S/C7H10N2O3S/c10-3-1-2-4-5(6(11)12)9-7(13)8-4/h10H,1-3H2,(H,11,12)(H2,8,9,13)
InChIKeyWUQRZIJSHRWJEJ-UHFFFAOYSA-N
XLogP0.70
TPSA89.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The IUPAC name of 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid (CID 117224739) is 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The canonical SMILES for 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid is O=C(O)c1[nH]c(=S)[nH]c1CCCO.
What is the InChIKey of 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The InChIKey is WUQRZIJSHRWJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c10-3-1-2-4-5(6(11)12)9-7(13)8-4/h10H,1-3H2,(H,11,12)(H2,8,9,13).
What are the key properties of 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid has a molecular weight of 202.23 g/mol, XLogP of 0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid is sourced from PubChem (CID 117224739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).