[3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate

C22H19N9S — CID 143663006

IUPAC[3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate
SMILES[H]/N=C(/Sc1ccc2ncc(-c3cnn(C)c3)cc2c1)n1nc(-c2cnn(C)c2)cc/c1=N\[H]
InChIInChI=1S/C22H19N9S/c1-29-12-16(10-26-29)15-7-14-8-18(3-4-19(14)25-9-15)32-22(24)31-21(23)6-5-20(28-31)17-11-27-30(2)13-17/h3-13,23-24H,1-2H3/b23-21+,24-22+
InChIKeyZLGUYAISGMFUBH-MBALSZOMSA-N
MW441.52 g/mol
LogP3.29
Rot. Bonds3

About [3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate

[3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate (PubChem CID 143663006) has the molecular formula C22H19N9S and a molecular weight of 441.52 g/mol. Its IUPAC name is [3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate.

Molecular Properties

Compound Name[3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate
PubChem CID143663006
Molecular FormulaC22H19N9S
Molecular Weight441.52 g/mol
Exact Mass441.15
IUPAC Name[3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate
SMILES[H]/N=C(/Sc1ccc2ncc(-c3cnn(C)c3)cc2c1)n1nc(-c2cnn(C)c2)cc/c1=N\[H]
InChIInChI=1S/C22H19N9S/c1-29-12-16(10-26-29)15-7-14-8-18(3-4-19(14)25-9-15)32-22(24)31-21(23)6-5-20(28-31)17-11-27-30(2)13-17/h3-13,23-24H,1-2H3/b23-21+,24-22+
InChIKeyZLGUYAISGMFUBH-MBALSZOMSA-N
XLogP3.29
TPSA114.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[3-(4-methoxypiperidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
CID 135233203
2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-6-methylpyridazin-3-imine
CID 70665637
[3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
CID 135233179
2-[2-fluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-1,2,4-triazin-3-imine
CID 143662489
[3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate
CID 144553389
2-[2-fluoro-2-[3-(1-piperidin-4-ylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-6-methylpyridazin-3-imine
CID 143662458
N-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethylidene]hydroxylamine
CID 141370272
[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
CID 135233128
methyl 3-(1-methylpyrazol-4-yl)quinoline-6-carboxylate
CID 141370295
3-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 71097762
(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methanone
CID 71554991
[3-(2-hydroxyethylamino)-4-methoxyquinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
CID 144742770

Frequently Asked Questions

What is the IUPAC name of [3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate?
The IUPAC name of [3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate (CID 143663006) is [3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate.
What is the SMILES notation for [3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate?
The canonical SMILES for [3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate is [H]/N=C(/Sc1ccc2ncc(-c3cnn(C)c3)cc2c1)n1nc(-c2cnn(C)c2)cc/c1=N\[H].
What is the InChIKey of [3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate?
The InChIKey is ZLGUYAISGMFUBH-MBALSZOMSA-N. The full InChI is InChI=1S/C22H19N9S/c1-29-12-16(10-26-29)15-7-14-8-18(3-4-19(14)25-9-15)32-22(24)31-21(23)6-5-20(28-31)17-11-27-30(2)13-17/h3-13,23-24H,1-2H3/b23-21+,24-22+.
What are the key properties of [3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate?
[3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate has a molecular weight of 441.52 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate is sourced from PubChem (CID 143663006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).