(3S,5S,6R)-6-(5-amino-2-fluorophenyl)-3,5-difluoro-3,6-dimethylpiperidine-2-thione

C13H15F3N2S — CID 121334893

IUPAC(3S,5S,6R)-6-(5-amino-2-fluorophenyl)-3,5-difluoro-3,6-dimethylpiperidine-2-thione
SMILESC[C@]1(F)C[C@H](F)[C@@](C)(c2cc(N)ccc2F)NC1=S
InChIInChI=1S/C13H15F3N2S/c1-12(16)6-10(15)13(2,18-11(12)19)8-5-7(17)3-4-9(8)14/h3-5,10H,6,17H2,1-2H3,(H,18,19)/t10-,12-,13+/m0/s1
InChIKeyAOAXKFIRJMONKK-WCFLWFBJSA-N
MW288.34 g/mol
LogP3.01
Rot. Bonds1

About (3S,5S,6R)-6-(5-amino-2-fluorophenyl)-3,5-difluoro-3,6-dimethylpiperidine-2-thione

(3S,5S,6R)-6-(5-amino-2-fluorophenyl)-3,5-difluoro-3,6-dimethylpiperidine-2-thione (PubChem CID 121334893) has the molecular formula C13H15F3N2S and a molecular weight of 288.34 g/mol. Its IUPAC name is (3S,5S,6R)-6-(5-amino-2-fluorophenyl)-3,5-difluoro-3,6-dimethylpiperidine-2-thione.

Molecular Properties

Compound Name(3S,5S,6R)-6-(5-amino-2-fluorophenyl)-3,5-difluoro-3,6-dimethylpiperidine-2-thione
PubChem CID121334893
Molecular FormulaC13H15F3N2S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name(3S,5S,6R)-6-(5-amino-2-fluorophenyl)-3,5-difluoro-3,6-dimethylpiperidine-2-thione
SMILESC[C@]1(F)C[C@H](F)[C@@](C)(c2cc(N)ccc2F)NC1=S
InChIInChI=1S/C13H15F3N2S/c1-12(16)6-10(15)13(2,18-11(12)19)8-5-7(17)3-4-9(8)14/h3-5,10H,6,17H2,1-2H3,(H,18,19)/t10-,12-,13+/m0/s1
InChIKeyAOAXKFIRJMONKK-WCFLWFBJSA-N
XLogP3.01
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,6R)-6-(5-amino-2-fluorophenyl)-3,5,5-trifluoro-3,6-dimethylpiperidine-2-thione;(3R,6R)-3,5,5-trifluoro-6-(2-fluoro-5-methylphenyl)-3,6-dimethylpiperidine-2-thione
CID 158238028
(5R)-5-(5-amino-2-fluorophenyl)-5-methylmorpholine-3-thione;hydrochloride
CID 86667993
4-fluoro-3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)aniline
CID 14708881
(4aR,7aS)-7a-(5-amino-2-fluorophenyl)-3,4a-difluoro-3-methyl-1,4,5,7-tetrahydrofuro[3,4-b]pyridin-2-one
CID 126591367
ethane;4-fluoro-3-methylaniline
CID 142250330
(4R,5S)-5-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine
CID 121433110
6-(5-amino-2-fluorophenyl)-5,5-difluoropiperidine-2-thione
CID 145079064
(1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90401251
(2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 126634136
3-[3-cyclopropyl-5-methylimino-2-(trifluoromethyl)morpholin-3-yl]-4-fluoroaniline
CID 163824585
(4S,5S)-4-(5-amino-2-fluorophenyl)-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 86672009
(5R)-5-(5-amino-2-fluorophenyl)-2-ethyl-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 89095033

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R)-6-(5-amino-2-fluorophenyl)-3,5-difluoro-3,6-dimethylpiperidine-2-thione?
The IUPAC name of (3S,5S,6R)-6-(5-amino-2-fluorophenyl)-3,5-difluoro-3,6-dimethylpiperidine-2-thione (CID 121334893) is (3S,5S,6R)-6-(5-amino-2-fluorophenyl)-3,5-difluoro-3,6-dimethylpiperidine-2-thione.
What is the SMILES notation for (3S,5S,6R)-6-(5-amino-2-fluorophenyl)-3,5-difluoro-3,6-dimethylpiperidine-2-thione?
The canonical SMILES for (3S,5S,6R)-6-(5-amino-2-fluorophenyl)-3,5-difluoro-3,6-dimethylpiperidine-2-thione is C[C@]1(F)C[C@H](F)[C@@](C)(c2cc(N)ccc2F)NC1=S.
What is the InChIKey of (3S,5S,6R)-6-(5-amino-2-fluorophenyl)-3,5-difluoro-3,6-dimethylpiperidine-2-thione?
The InChIKey is AOAXKFIRJMONKK-WCFLWFBJSA-N. The full InChI is InChI=1S/C13H15F3N2S/c1-12(16)6-10(15)13(2,18-11(12)19)8-5-7(17)3-4-9(8)14/h3-5,10H,6,17H2,1-2H3,(H,18,19)/t10-,12-,13+/m0/s1.
What are the key properties of (3S,5S,6R)-6-(5-amino-2-fluorophenyl)-3,5-difluoro-3,6-dimethylpiperidine-2-thione?
(3S,5S,6R)-6-(5-amino-2-fluorophenyl)-3,5-difluoro-3,6-dimethylpiperidine-2-thione has a molecular weight of 288.34 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R)-6-(5-amino-2-fluorophenyl)-3,5-difluoro-3,6-dimethylpiperidine-2-thione is sourced from PubChem (CID 121334893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).