3-methyl-4-propan-2-yl-2-sulfanylidene-1H-imidazole-5-carboxylic acid

C8H12N2O2S — CID 117224972

IUPAC3-methyl-4-propan-2-yl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCC(C)c1c(C(=O)O)[nH]c(=S)n1C
InChIInChI=1S/C8H12N2O2S/c1-4(2)6-5(7(11)12)9-8(13)10(6)3/h4H,1-3H3,(H,9,13)(H,11,12)
InChIKeyMHVUWKSSHVREPD-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.90
Rot. Bonds2

About 3-methyl-4-propan-2-yl-2-sulfanylidene-1H-imidazole-5-carboxylic acid

3-methyl-4-propan-2-yl-2-sulfanylidene-1H-imidazole-5-carboxylic acid (PubChem CID 117224972) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 3-methyl-4-propan-2-yl-2-sulfanylidene-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-propan-2-yl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
PubChem CID117224972
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name3-methyl-4-propan-2-yl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCC(C)c1c(C(=O)O)[nH]c(=S)n1C
InChIInChI=1S/C8H12N2O2S/c1-4(2)6-5(7(11)12)9-8(13)10(6)3/h4H,1-3H3,(H,9,13)(H,11,12)
InChIKeyMHVUWKSSHVREPD-UHFFFAOYSA-N
XLogP1.90
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.90
H-Bond Donors ≤ 52
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 3-methyl-4-propan-2-yl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The IUPAC name of 3-methyl-4-propan-2-yl-2-sulfanylidene-1H-imidazole-5-carboxylic acid (CID 117224972) is 3-methyl-4-propan-2-yl-2-sulfanylidene-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-4-propan-2-yl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 3-methyl-4-propan-2-yl-2-sulfanylidene-1H-imidazole-5-carboxylic acid is CC(C)c1c(C(=O)O)[nH]c(=S)n1C.
What is the InChIKey of 3-methyl-4-propan-2-yl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The InChIKey is MHVUWKSSHVREPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-4(2)6-5(7(11)12)9-8(13)10(6)3/h4H,1-3H3,(H,9,13)(H,11,12).
What are the key properties of 3-methyl-4-propan-2-yl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
3-methyl-4-propan-2-yl-2-sulfanylidene-1H-imidazole-5-carboxylic acid has a molecular weight of 200.26 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-propan-2-yl-2-sulfanylidene-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 117224972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).