5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid

C8H13N3O2S — CID 96611524

IUPAC5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
SMILESCN(C)CCc1[nH]c(=S)[nH]c1C(=O)O
InChIInChI=1S/C8H13N3O2S/c1-11(2)4-3-5-6(7(12)13)10-8(14)9-5/h3-4H2,1-2H3,(H,12,13)(H2,9,10,14)
InChIKeyXPDLTICEGOKXDQ-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.87
Rot. Bonds4

About 5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid

5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid (PubChem CID 96611524) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
PubChem CID96611524
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
SMILESCN(C)CCc1[nH]c(=S)[nH]c1C(=O)O
InChIInChI=1S/C8H13N3O2S/c1-11(2)4-3-5-6(7(12)13)10-8(14)9-5/h3-4H2,1-2H3,(H,12,13)(H2,9,10,14)
InChIKeyXPDLTICEGOKXDQ-UHFFFAOYSA-N
XLogP0.87
TPSA72.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.87
H-Bond Donors ≤ 53
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-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The IUPAC name of 5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid (CID 96611524) is 5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid is CN(C)CCc1[nH]c(=S)[nH]c1C(=O)O.
What is the InChIKey of 5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The InChIKey is XPDLTICEGOKXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-11(2)4-3-5-6(7(12)13)10-8(14)9-5/h3-4H2,1-2H3,(H,12,13)(H2,9,10,14).
What are the key properties of 5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid has a molecular weight of 215.28 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid is sourced from PubChem (CID 96611524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).