4-[2-(dimethylamino)ethyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid

C9H15N3O2S — CID 117225004

IUPAC4-[2-(dimethylamino)ethyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCN(C)CCc1c(C(=O)O)[nH]c(=S)n1C
InChIInChI=1S/C9H15N3O2S/c1-11(2)5-4-6-7(8(13)14)10-9(15)12(6)3/h4-5H2,1-3H3,(H,10,15)(H,13,14)
InChIKeyLFEYAXZYDBIBPB-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.88
Rot. Bonds4

About 4-[2-(dimethylamino)ethyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid

4-[2-(dimethylamino)ethyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid (PubChem CID 117225004) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
PubChem CID117225004
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name4-[2-(dimethylamino)ethyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCN(C)CCc1c(C(=O)O)[nH]c(=S)n1C
InChIInChI=1S/C9H15N3O2S/c1-11(2)5-4-6-7(8(13)14)10-9(15)12(6)3/h4-5H2,1-3H3,(H,10,15)(H,13,14)
InChIKeyLFEYAXZYDBIBPB-UHFFFAOYSA-N
XLogP0.88
TPSA61.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.88
H-Bond Donors ≤ 52
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-[2-(dimethylamino)ethyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid (CID 117225004) is 4-[2-(dimethylamino)ethyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid is CN(C)CCc1c(C(=O)O)[nH]c(=S)n1C.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The InChIKey is LFEYAXZYDBIBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-11(2)5-4-6-7(8(13)14)10-9(15)12(6)3/h4-5H2,1-3H3,(H,10,15)(H,13,14).
What are the key properties of 4-[2-(dimethylamino)ethyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
4-[2-(dimethylamino)ethyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid has a molecular weight of 229.30 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 117225004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).