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

C9H14N2O3S — CID 117225009

IUPAC4-(3-methoxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCOCCCc1c(C(=O)O)[nH]c(=S)n1C
InChIInChI=1S/C9H14N2O3S/c1-11-6(4-3-5-14-2)7(8(12)13)10-9(11)15/h3-5H2,1-2H3,(H,10,15)(H,12,13)
InChIKeyRCCHDKYTVFPTQO-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.36
Rot. Bonds5

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

4-(3-methoxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid (PubChem CID 117225009) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
PubChem CID117225009
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name4-(3-methoxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCOCCCc1c(C(=O)O)[nH]c(=S)n1C
InChIInChI=1S/C9H14N2O3S/c1-11-6(4-3-5-14-2)7(8(12)13)10-9(11)15/h3-5H2,1-2H3,(H,10,15)(H,12,13)
InChIKeyRCCHDKYTVFPTQO-UHFFFAOYSA-N
XLogP1.36
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(3-methoxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid (CID 117225009) is 4-(3-methoxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(3-methoxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(3-methoxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid is COCCCc1c(C(=O)O)[nH]c(=S)n1C.
What is the InChIKey of 4-(3-methoxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The InChIKey is RCCHDKYTVFPTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-11-6(4-3-5-14-2)7(8(12)13)10-9(11)15/h3-5H2,1-2H3,(H,10,15)(H,12,13).
What are the key properties of 4-(3-methoxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
4-(3-methoxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid has a molecular weight of 230.29 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 117225009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).