6-(3,4-dimethylphenyl)-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid

C13H12N2O2S — CID 116821494

IUPAC6-(3,4-dimethylphenyl)-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
SMILESCc1ccc(-c2[nH]c(=S)ncc2C(=O)O)cc1C
InChIInChI=1S/C13H12N2O2S/c1-7-3-4-9(5-8(7)2)11-10(12(16)17)6-14-13(18)15-11/h3-6H,1-2H3,(H,16,17)(H,14,15,18)
InChIKeyKQQHQNUDKNKKRK-UHFFFAOYSA-N
MW260.32 g/mol
LogP3.12
Rot. Bonds2

About 6-(3,4-dimethylphenyl)-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid

6-(3,4-dimethylphenyl)-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid (PubChem CID 116821494) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
PubChem CID116821494
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name6-(3,4-dimethylphenyl)-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
SMILESCc1ccc(-c2[nH]c(=S)ncc2C(=O)O)cc1C
InChIInChI=1S/C13H12N2O2S/c1-7-3-4-9(5-8(7)2)11-10(12(16)17)6-14-13(18)15-11/h3-6H,1-2H3,(H,16,17)(H,14,15,18)
InChIKeyKQQHQNUDKNKKRK-UHFFFAOYSA-N
XLogP3.12
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 53.12
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

6-(3,4-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 82124063
5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 4715364
6-(3-methylphenyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 83711439
2-(3,4-dimethylphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 82371064
2,4-dimethyl-5-(6-methyl-3-pyridinyl)benzoic acid
CID 107515583
4,6-dimethylpyridine-3-carboxylic acid
CID 817290
6-(3-methoxyphenyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 82384684
4-(4-fluorophenyl)-2-methylbenzoic acid
CID 46314576
5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid
CID 82107051
6-(4-ethoxyphenyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 82484338
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione
CID 106515203
6-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 94288954

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenyl)-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-(3,4-dimethylphenyl)-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid (CID 116821494) is 6-(3,4-dimethylphenyl)-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-(3,4-dimethylphenyl)-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-(3,4-dimethylphenyl)-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid is Cc1ccc(-c2[nH]c(=S)ncc2C(=O)O)cc1C.
What is the InChIKey of 6-(3,4-dimethylphenyl)-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The InChIKey is KQQHQNUDKNKKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-7-3-4-9(5-8(7)2)11-10(12(16)17)6-14-13(18)15-11/h3-6H,1-2H3,(H,16,17)(H,14,15,18).
What are the key properties of 6-(3,4-dimethylphenyl)-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
6-(3,4-dimethylphenyl)-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid has a molecular weight of 260.32 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenyl)-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 116821494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).