3-(4-methylanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid

C12H11N3O2S — CID 117103054

IUPAC3-(4-methylanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid
SMILESCc1ccc(Nc2cc(C(=O)O)c(=S)[nH]n2)cc1
InChIInChI=1S/C12H11N3O2S/c1-7-2-4-8(5-3-7)13-10-6-9(12(16)17)11(18)15-14-10/h2-6H,1H3,(H,13,14)(H,15,18)(H,16,17)
InChIKeyMACWNTJYHLPCOO-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.89
Rot. Bonds3

About 3-(4-methylanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid

3-(4-methylanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid (PubChem CID 117103054) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-(4-methylanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid
PubChem CID117103054
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name3-(4-methylanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid
SMILESCc1ccc(Nc2cc(C(=O)O)c(=S)[nH]n2)cc1
InChIInChI=1S/C12H11N3O2S/c1-7-2-4-8(5-3-7)13-10-6-9(12(16)17)11(18)15-14-10/h2-6H,1H3,(H,13,14)(H,15,18)(H,16,17)
InChIKeyMACWNTJYHLPCOO-UHFFFAOYSA-N
XLogP2.89
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxyanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid
CID 136965903
3-methoxy-6-(4-methylanilino)pyridazine-4-carboxylic acid
CID 117102953
N-(4-methylphenyl)-5-trimethylsilyl-1H-pyrazol-3-amine
CID 68624766
2-[[6-(4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195057
2-methyl-6-(4-methylanilino)pyrimidine-4-carboxylic acid
CID 82293663
5-(4-chlorophenyl)-N-(4-methylphenyl)-1H-pyrazol-3-amine
CID 134910071
5-(2,6-difluorophenyl)-N-(4-methylphenyl)-1H-pyrazol-3-amine
CID 141340129
3-N,6-N-bis(4-methylphenyl)pyridazine-3,6-diamine
CID 6411430
2-(4-fluoroanilino)-5-methylbenzoic acid
CID 55222818
6-anilino-3-hydroxy-2-methylpyridine-4-carboxylic acid
CID 13227966
N-(4-methylphenyl)-N'-(5-methyl-1H-pyrazol-3-yl)oxamide
CID 63820246
2-[2-hydroxy-4-(4-methylanilino)benzoyl]benzoic acid
CID 21406390

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid?
The IUPAC name of 3-(4-methylanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid (CID 117103054) is 3-(4-methylanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid.
What is the SMILES notation for 3-(4-methylanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid?
The canonical SMILES for 3-(4-methylanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid is Cc1ccc(Nc2cc(C(=O)O)c(=S)[nH]n2)cc1.
What is the InChIKey of 3-(4-methylanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid?
The InChIKey is MACWNTJYHLPCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-7-2-4-8(5-3-7)13-10-6-9(12(16)17)11(18)15-14-10/h2-6H,1H3,(H,13,14)(H,15,18)(H,16,17).
What are the key properties of 3-(4-methylanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid?
3-(4-methylanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid has a molecular weight of 261.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid is sourced from PubChem (CID 117103054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).