3-(3-amino-2-chlorophenyl)sulfanyl-6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;S-tert-butylthiohydroxylamine

C23H33ClF2N6S2 — CID 145418506

IUPAC3-(3-amino-2-chlorophenyl)sulfanyl-6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;S-tert-butylthiohydroxylamine
SMILESCC(C)(C)SN.Nc1cccc(Sc2ncc(N3CCC4(CC3)CCC(F)(F)C4)nc2N)c1Cl
InChIInChI=1S/C19H22ClF2N5S.C4H11NS/c20-15-12(23)2-1-3-13(15)28-17-16(24)26-14(10-25-17)27-8-6-18(7-9-27)4-5-19(21,22)11-18;1-4(2,3)6-5/h1-3,10H,4-9,11,23H2,(H2,24,26);5H2,1-3H3
InChIKeyMJXJHTUOEKLJPA-UHFFFAOYSA-N
MW531.14 g/mol
LogP6.24
Rot. Bonds3

About 3-(3-amino-2-chlorophenyl)sulfanyl-6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;S-tert-butylthiohydroxylamine

3-(3-amino-2-chlorophenyl)sulfanyl-6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;S-tert-butylthiohydroxylamine (PubChem CID 145418506) has the molecular formula C23H33ClF2N6S2 and a molecular weight of 531.14 g/mol. Its IUPAC name is 3-(3-amino-2-chlorophenyl)sulfanyl-6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;S-tert-butylthiohydroxylamine.

Molecular Properties

Compound Name3-(3-amino-2-chlorophenyl)sulfanyl-6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;S-tert-butylthiohydroxylamine
PubChem CID145418506
Molecular FormulaC23H33ClF2N6S2
Molecular Weight531.14 g/mol
Exact Mass530.19
IUPAC Name3-(3-amino-2-chlorophenyl)sulfanyl-6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;S-tert-butylthiohydroxylamine
SMILESCC(C)(C)SN.Nc1cccc(Sc2ncc(N3CCC4(CC3)CCC(F)(F)C4)nc2N)c1Cl
InChIInChI=1S/C19H22ClF2N5S.C4H11NS/c20-15-12(23)2-1-3-13(15)28-17-16(24)26-14(10-25-17)27-8-6-18(7-9-27)4-5-19(21,22)11-18;1-4(2,3)6-5/h1-3,10H,4-9,11,23H2,(H2,24,26);5H2,1-3H3
InChIKeyMJXJHTUOEKLJPA-UHFFFAOYSA-N
XLogP6.24
TPSA107.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.14
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(3-amino-2-chlorophenyl)sulfanyl-6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;S-tert-butylthiohydroxylamine with MolForge

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Related Compounds

US10301278, Example 3
CID 118239524
US10301278, Example 20
CID 118248948
US10301278, Example 44
CID 118239522
1-[5-(3-Amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-amine
CID 124146321
US10301278, Example 11
CID 118239438
US10336774, Example 15
CID 118247732
US10301278, Example 47
CID 118248925
[1-[6-Amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methylcarbamic acid
CID 118239416
tert-butyl N-[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methyl]carbamate
CID 118249221
3-(3-amino-2-chlorophenyl)sulfanyl-6-N-(4-amino-3-fluorobutyl)-6-N-ethylpyrazine-2,6-diamine
CID 123960165
(4R)-8-[5-(2-chloro-3-fluorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 124146428
3-[3-Amino-2-(trifluoromethyl)phenyl]sulfanyl-6-(4,4-dimethylpiperidin-1-yl)pyrazin-2-amine
CID 132120564

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-chlorophenyl)sulfanyl-6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;S-tert-butylthiohydroxylamine?
The IUPAC name of 3-(3-amino-2-chlorophenyl)sulfanyl-6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;S-tert-butylthiohydroxylamine (CID 145418506) is 3-(3-amino-2-chlorophenyl)sulfanyl-6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;S-tert-butylthiohydroxylamine.
What is the SMILES notation for 3-(3-amino-2-chlorophenyl)sulfanyl-6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;S-tert-butylthiohydroxylamine?
The canonical SMILES for 3-(3-amino-2-chlorophenyl)sulfanyl-6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;S-tert-butylthiohydroxylamine is CC(C)(C)SN.Nc1cccc(Sc2ncc(N3CCC4(CC3)CCC(F)(F)C4)nc2N)c1Cl.
What is the InChIKey of 3-(3-amino-2-chlorophenyl)sulfanyl-6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;S-tert-butylthiohydroxylamine?
The InChIKey is MJXJHTUOEKLJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF2N5S.C4H11NS/c20-15-12(23)2-1-3-13(15)28-17-16(24)26-14(10-25-17)27-8-6-18(7-9-27)4-5-19(21,22)11-18;1-4(2,3)6-5/h1-3,10H,4-9,11,23H2,(H2,24,26);5H2,1-3H3.
What are the key properties of 3-(3-amino-2-chlorophenyl)sulfanyl-6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;S-tert-butylthiohydroxylamine?
3-(3-amino-2-chlorophenyl)sulfanyl-6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;S-tert-butylthiohydroxylamine has a molecular weight of 531.14 g/mol, XLogP of 6.24, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-chlorophenyl)sulfanyl-6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;S-tert-butylthiohydroxylamine is sourced from PubChem (CID 145418506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).