4-(3-hydroxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid

C8H12N2O3S — CID 117225008

IUPAC4-(3-hydroxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCn1c(CCCO)c(C(=O)O)[nH]c1=S
InChIInChI=1S/C8H12N2O3S/c1-10-5(3-2-4-11)6(7(12)13)9-8(10)14/h11H,2-4H2,1H3,(H,9,14)(H,12,13)
InChIKeyHHWAXOSGPDRSGQ-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.71
Rot. Bonds4

About 4-(3-hydroxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid

4-(3-hydroxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid (PubChem CID 117225008) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 4-(3-hydroxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-hydroxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
PubChem CID117225008
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name4-(3-hydroxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCn1c(CCCO)c(C(=O)O)[nH]c1=S
InChIInChI=1S/C8H12N2O3S/c1-10-5(3-2-4-11)6(7(12)13)9-8(10)14/h11H,2-4H2,1H3,(H,9,14)(H,12,13)
InChIKeyHHWAXOSGPDRSGQ-UHFFFAOYSA-N
XLogP0.71
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-(3-hydroxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(3-hydroxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid (CID 117225008) is 4-(3-hydroxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(3-hydroxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(3-hydroxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid is Cn1c(CCCO)c(C(=O)O)[nH]c1=S.
What is the InChIKey of 4-(3-hydroxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The InChIKey is HHWAXOSGPDRSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-10-5(3-2-4-11)6(7(12)13)9-8(10)14/h11H,2-4H2,1H3,(H,9,14)(H,12,13).
What are the key properties of 4-(3-hydroxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
4-(3-hydroxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid has a molecular weight of 216.26 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 117225008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).