methyl N-ethyl-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboximidothioate

C17H22N4O2S2 — CID 67024388

IUPACmethyl N-ethyl-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboximidothioate
SMILESCC/N=C(\SC)N1CCc2c(cnn2S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H22N4O2S2/c1-4-18-17(24-3)20-10-9-16-14(12-20)11-19-21(16)25(22,23)15-7-5-13(2)6-8-15/h5-8,11H,4,9-10,12H2,1-3H3/b18-17-
InChIKeyWICVFDNQOYRCGG-ZCXUNETKSA-N
MW378.52 g/mol
LogP2.53
Rot. Bonds3

About methyl N-ethyl-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboximidothioate

methyl N-ethyl-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboximidothioate (PubChem CID 67024388) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is methyl N-ethyl-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboximidothioate.

Molecular Properties

Compound Namemethyl N-ethyl-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboximidothioate
PubChem CID67024388
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC Namemethyl N-ethyl-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboximidothioate
SMILESCC/N=C(\SC)N1CCc2c(cnn2S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H22N4O2S2/c1-4-18-17(24-3)20-10-9-16-14(12-20)11-19-21(16)25(22,23)15-7-5-13(2)6-8-15/h5-8,11H,4,9-10,12H2,1-3H3/b18-17-
InChIKeyWICVFDNQOYRCGG-ZCXUNETKSA-N
XLogP2.53
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]methylhydrazine
CID 58243541
dimethyl (1Z,4Z)-1-N,4-N-bis-(4-methylphenyl)sulfonylpiperazine-1,4-dicarboximidothioate
CID 14981602
6-(4-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 90621137
1-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 129182181
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid
CID 20623727
5-[1-(4-carbamoylphenyl)sulfonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-N-methylpyridine-2-carboxamide
CID 151143662
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
6-(chloromethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine
CID 101384668
4-[4-ethyl-3-(4-hydroxyphenyl)-1-(4-methylphenyl)sulfonylpyrazol-5-yl]phenol
CID 135693305
3-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-6,7-dihydroindazole
CID 172640486
5-fluoro-1-(4-methylphenyl)sulfonylindazole
CID 132915435

Frequently Asked Questions

What is the IUPAC name of methyl N-ethyl-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboximidothioate?
The IUPAC name of methyl N-ethyl-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboximidothioate (CID 67024388) is methyl N-ethyl-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboximidothioate.
What is the SMILES notation for methyl N-ethyl-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboximidothioate?
The canonical SMILES for methyl N-ethyl-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboximidothioate is CC/N=C(\SC)N1CCc2c(cnn2S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl N-ethyl-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboximidothioate?
The InChIKey is WICVFDNQOYRCGG-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-4-18-17(24-3)20-10-9-16-14(12-20)11-19-21(16)25(22,23)15-7-5-13(2)6-8-15/h5-8,11H,4,9-10,12H2,1-3H3/b18-17-.
What are the key properties of methyl N-ethyl-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboximidothioate?
methyl N-ethyl-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboximidothioate has a molecular weight of 378.52 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-ethyl-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboximidothioate is sourced from PubChem (CID 67024388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).