5-(2-methylphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid

C11H10N2O2S — CID 82389747

IUPAC5-(2-methylphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
SMILESCc1ccccc1-c1[nH]c(=S)[nH]c1C(=O)O
InChIInChI=1S/C11H10N2O2S/c1-6-4-2-3-5-7(6)8-9(10(14)15)13-11(16)12-8/h2-5H,1H3,(H,14,15)(H2,12,13,16)
InChIKeyNHIIFYCQHVNDPI-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.75
Rot. Bonds2

About 5-(2-methylphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid

5-(2-methylphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid (PubChem CID 82389747) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 5-(2-methylphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
PubChem CID82389747
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name5-(2-methylphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
SMILESCc1ccccc1-c1[nH]c(=S)[nH]c1C(=O)O
InChIInChI=1S/C11H10N2O2S/c1-6-4-2-3-5-7(6)8-9(10(14)15)13-11(16)12-8/h2-5H,1H3,(H,14,15)(H2,12,13,16)
InChIKeyNHIIFYCQHVNDPI-UHFFFAOYSA-N
XLogP2.75
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2-hydroxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
CID 117224711
5-(5-methylfuran-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
CID 116824065
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
methyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
CID 13290682
5-(4-bromophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
CID 117224716
3-methyl-4-(2-methylphenyl)-2-oxo-1H-imidazole-5-carboxylic acid
CID 117225050
4-(2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 83637973
5-methyl-2,4-bis(sulfanylidene)-1H-pyrimidine-6-carboxylic acid
CID 3034553
5-(3,4-difluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
CID 116824051
6-(2-hydroxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
CID 102109161
3,7-dimethyl-1H-indole-2-carboxylic acid;ethane
CID 145321259
3-(2-cyanophenyl)-7-methyl-1H-indole-2-carboxylic acid
CID 129207912

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The IUPAC name of 5-(2-methylphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid (CID 82389747) is 5-(2-methylphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methylphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methylphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid is Cc1ccccc1-c1[nH]c(=S)[nH]c1C(=O)O.
What is the InChIKey of 5-(2-methylphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The InChIKey is NHIIFYCQHVNDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-6-4-2-3-5-7(6)8-9(10(14)15)13-11(16)12-8/h2-5H,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 5-(2-methylphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
5-(2-methylphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid has a molecular weight of 234.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid is sourced from PubChem (CID 82389747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).