3-(3-amino-2-chlorophenyl)sulfanyl-6-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;2-methylpropane;thiohydroxylamine

C23H37ClN6S2 — CID 144887467

IUPAC3-(3-amino-2-chlorophenyl)sulfanyl-6-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;2-methylpropane;thiohydroxylamine
SMILESCC(C)C.NS.Nc1cccc(Sc2ncc(N3CCC4(CCCC4)CC3)nc2N)c1Cl
InChIInChI=1S/C19H24ClN5S.C4H10.H3NS/c20-16-13(21)4-3-5-14(16)26-18-17(22)24-15(12-23-18)25-10-8-19(9-11-25)6-1-2-7-19;1-4(2)3;1-2/h3-5,12H,1-2,6-11,21H2,(H2,22,24);4H,1-3H3;2H,1H2
InChIKeyCNJJXULFXSJYNI-UHFFFAOYSA-N
MW497.18 g/mol
LogP6.06
Rot. Bonds3

About 3-(3-amino-2-chlorophenyl)sulfanyl-6-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;2-methylpropane;thiohydroxylamine

3-(3-amino-2-chlorophenyl)sulfanyl-6-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;2-methylpropane;thiohydroxylamine (PubChem CID 144887467) has the molecular formula C23H37ClN6S2 and a molecular weight of 497.18 g/mol. Its IUPAC name is 3-(3-amino-2-chlorophenyl)sulfanyl-6-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;2-methylpropane;thiohydroxylamine.

Molecular Properties

Compound Name3-(3-amino-2-chlorophenyl)sulfanyl-6-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;2-methylpropane;thiohydroxylamine
PubChem CID144887467
Molecular FormulaC23H37ClN6S2
Molecular Weight497.18 g/mol
Exact Mass496.22
IUPAC Name3-(3-amino-2-chlorophenyl)sulfanyl-6-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;2-methylpropane;thiohydroxylamine
SMILESCC(C)C.NS.Nc1cccc(Sc2ncc(N3CCC4(CCCC4)CC3)nc2N)c1Cl
InChIInChI=1S/C19H24ClN5S.C4H10.H3NS/c20-16-13(21)4-3-5-14(16)26-18-17(22)24-15(12-23-18)25-10-8-19(9-11-25)6-1-2-7-19;1-4(2)3;1-2/h3-5,12H,1-2,6-11,21H2,(H2,22,24);4H,1-3H3;2H,1H2
InChIKeyCNJJXULFXSJYNI-UHFFFAOYSA-N
XLogP6.06
TPSA107.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.18
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(8-azaspiro[4.5]decan-8-yl)-3-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-amine;thiohydroxylamine
CID 144887421
tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate
CID 161362762
4-[5-(8-azaspiro[4.5]decan-8-yl)-3-iodopyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine
CID 134183046
3-(3-amino-2-ethylphenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine
CID 178154439
3-(2,3-dichlorophenyl)sulfanyl-6-[(7S)-7-methyl-2-azaspiro[3.3]heptan-2-yl]pyrazin-2-amine
CID 134401671
8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 123693552
2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-3,3,3-trifluoropropanoic acid
CID 146563046
3-[(3-chloro-2-morpholin-4-yl-4-pyridinyl)sulfanyl]-6-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-amine
CID 166781287
(3R,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.5]nonan-3-amine
CID 126480853
1-[4-(3-amino-5-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]azetidin-2-one
CID 166781377
8-[6-amino-5-[[3-chloro-2-(dimethylamino)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 123512951
3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-(3-cyclopropyl-8-azaspiro[4.5]dec-2-en-8-yl)pyrazin-2-amine
CID 163831275

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-chlorophenyl)sulfanyl-6-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;2-methylpropane;thiohydroxylamine?
The IUPAC name of 3-(3-amino-2-chlorophenyl)sulfanyl-6-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;2-methylpropane;thiohydroxylamine (CID 144887467) is 3-(3-amino-2-chlorophenyl)sulfanyl-6-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;2-methylpropane;thiohydroxylamine.
What is the SMILES notation for 3-(3-amino-2-chlorophenyl)sulfanyl-6-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;2-methylpropane;thiohydroxylamine?
The canonical SMILES for 3-(3-amino-2-chlorophenyl)sulfanyl-6-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;2-methylpropane;thiohydroxylamine is CC(C)C.NS.Nc1cccc(Sc2ncc(N3CCC4(CCCC4)CC3)nc2N)c1Cl.
What is the InChIKey of 3-(3-amino-2-chlorophenyl)sulfanyl-6-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;2-methylpropane;thiohydroxylamine?
The InChIKey is CNJJXULFXSJYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5S.C4H10.H3NS/c20-16-13(21)4-3-5-14(16)26-18-17(22)24-15(12-23-18)25-10-8-19(9-11-25)6-1-2-7-19;1-4(2)3;1-2/h3-5,12H,1-2,6-11,21H2,(H2,22,24);4H,1-3H3;2H,1H2.
What are the key properties of 3-(3-amino-2-chlorophenyl)sulfanyl-6-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;2-methylpropane;thiohydroxylamine?
3-(3-amino-2-chlorophenyl)sulfanyl-6-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;2-methylpropane;thiohydroxylamine has a molecular weight of 497.18 g/mol, XLogP of 6.06, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-chlorophenyl)sulfanyl-6-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;2-methylpropane;thiohydroxylamine is sourced from PubChem (CID 144887467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).