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

C11H16N2O2S — CID 117224999

IUPAC4-cyclohexyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCn1c(C2CCCCC2)c(C(=O)O)[nH]c1=S
InChIInChI=1S/C11H16N2O2S/c1-13-9(7-5-3-2-4-6-7)8(10(14)15)12-11(13)16/h7H,2-6H2,1H3,(H,12,16)(H,14,15)
InChIKeyCVNYLJBWYXTGIP-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.83
Rot. Bonds2

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

4-cyclohexyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid (PubChem CID 117224999) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-cyclohexyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-cyclohexyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
PubChem CID117224999
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name4-cyclohexyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
SMILESCn1c(C2CCCCC2)c(C(=O)O)[nH]c1=S
InChIInChI=1S/C11H16N2O2S/c1-13-9(7-5-3-2-4-6-7)8(10(14)15)12-11(13)16/h7H,2-6H2,1H3,(H,12,16)(H,14,15)
InChIKeyCVNYLJBWYXTGIP-UHFFFAOYSA-N
XLogP2.83
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 69072788
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CID 105438932
4-cyclohexyl-3-methyl-1H-imidazole-2-thione
CID 123758189
3-cycloheptyl-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389396
[(1S,2S)-2-cyclohexylcyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 99577107
5-methyl-2,4-bis(sulfanylidene)-1H-pyrimidine-6-carboxylic acid
CID 3034553
2-cyclopentyl-3-methylimidazole-4-carboxylic acid
CID 82375323
5-cyclohexyl-1-methyl-2-(1,3-thiazol-2-yl)imidazole-4-carboxylic acid
CID 71023968
methyl 2-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate
CID 165487875
(5-cyclooctyl-4-methyl-1,2,4-triazol-3-yl)methanol
CID 115396998
3,3-dicyclopropyl-1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 99804840
2-amino-5-cycloheptyl-1H-imidazole-4-carboxylic acid
CID 105480565

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-cyclohexyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid (CID 117224999) is 4-cyclohexyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-cyclohexyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-cyclohexyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid is Cn1c(C2CCCCC2)c(C(=O)O)[nH]c1=S.
What is the InChIKey of 4-cyclohexyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
The InChIKey is CVNYLJBWYXTGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-13-9(7-5-3-2-4-6-7)8(10(14)15)12-11(13)16/h7H,2-6H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 4-cyclohexyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid?
4-cyclohexyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid has a molecular weight of 240.33 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 117224999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).