S-tert-butylthiohydroxylamine;6-[4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]pyridin-3-amine

C24H34Cl2N4OS — CID 156723155

IUPACS-tert-butylthiohydroxylamine;6-[4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]pyridin-3-amine
SMILESC=CCOc1cc(Cl)c(Cl)cc1CC1CCN(c2ccc(N)cn2)CC1.CC(C)(C)SN
InChIInChI=1S/C20H23Cl2N3O.C4H11NS/c1-2-9-26-19-12-18(22)17(21)11-15(19)10-14-5-7-25(8-6-14)20-4-3-16(23)13-24-20;1-4(2,3)6-5/h2-4,11-14H,1,5-10,23H2;5H2,1-3H3
InChIKeyUFSNUJKISCXVOI-UHFFFAOYSA-N
MW497.54 g/mol
LogP6.39
Rot. Bonds6

About S-tert-butylthiohydroxylamine;6-[4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]pyridin-3-amine

S-tert-butylthiohydroxylamine;6-[4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]pyridin-3-amine (PubChem CID 156723155) has the molecular formula C24H34Cl2N4OS and a molecular weight of 497.54 g/mol. Its IUPAC name is S-tert-butylthiohydroxylamine;6-[4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]pyridin-3-amine.

Molecular Properties

Compound NameS-tert-butylthiohydroxylamine;6-[4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]pyridin-3-amine
PubChem CID156723155
Molecular FormulaC24H34Cl2N4OS
Molecular Weight497.54 g/mol
Exact Mass496.18
IUPAC NameS-tert-butylthiohydroxylamine;6-[4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]pyridin-3-amine
SMILESC=CCOc1cc(Cl)c(Cl)cc1CC1CCN(c2ccc(N)cn2)CC1.CC(C)(C)SN
InChIInChI=1S/C20H23Cl2N3O.C4H11NS/c1-2-9-26-19-12-18(22)17(21)11-15(19)10-14-5-7-25(8-6-14)20-4-3-16(23)13-24-20;1-4(2,3)6-5/h2-4,11-14H,1,5-10,23H2;5H2,1-3H3
InChIKeyUFSNUJKISCXVOI-UHFFFAOYSA-N
XLogP6.39
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine;2-methylpropane-2-sulfinamide
CID 156723221
[1-(5-amino-2-pyridinyl)piperidin-4-yl]methanol
CID 43133155
6-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]pyridin-3-amine
CID 174705395
6-(4-ethoxypiperidin-1-yl)pyridin-3-amine
CID 61220344
6-[(3R)-3-aminopyrrolidin-1-yl]pyridin-3-amine
CID 68722963
6-[3-(diethylamino)pyrrolidin-1-yl]pyridin-3-amine
CID 55158197
6-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]pyridin-3-amine
CID 60870790
6-[(3S)-3-(methoxymethyl)piperidin-1-yl]pyridin-3-amine
CID 129414410
(3S,4R)-1-(5-amino-2-pyridinyl)-3-methylpiperidin-4-ol
CID 129445711
6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridin-3-amine
CID 129320766
tert-butyl 1-[1-(5-amino-2-pyridinyl)piperidin-4-yl]azetidine-3-carboxylate
CID 166113221
tert-butyl N-[[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate;2-chloro-5-nitropyridine
CID 160904201

Frequently Asked Questions

What is the IUPAC name of S-tert-butylthiohydroxylamine;6-[4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]pyridin-3-amine?
The IUPAC name of S-tert-butylthiohydroxylamine;6-[4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]pyridin-3-amine (CID 156723155) is S-tert-butylthiohydroxylamine;6-[4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]pyridin-3-amine.
What is the SMILES notation for S-tert-butylthiohydroxylamine;6-[4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]pyridin-3-amine?
The canonical SMILES for S-tert-butylthiohydroxylamine;6-[4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]pyridin-3-amine is C=CCOc1cc(Cl)c(Cl)cc1CC1CCN(c2ccc(N)cn2)CC1.CC(C)(C)SN.
What is the InChIKey of S-tert-butylthiohydroxylamine;6-[4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]pyridin-3-amine?
The InChIKey is UFSNUJKISCXVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O.C4H11NS/c1-2-9-26-19-12-18(22)17(21)11-15(19)10-14-5-7-25(8-6-14)20-4-3-16(23)13-24-20;1-4(2,3)6-5/h2-4,11-14H,1,5-10,23H2;5H2,1-3H3.
What are the key properties of S-tert-butylthiohydroxylamine;6-[4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]pyridin-3-amine?
S-tert-butylthiohydroxylamine;6-[4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]pyridin-3-amine has a molecular weight of 497.54 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butylthiohydroxylamine;6-[4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]pyridin-3-amine is sourced from PubChem (CID 156723155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).