(5R)-5-(2-fluorophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine

C15H19FN2O2S2 — CID 146168528

IUPAC(5R)-5-(2-fluorophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESC[C@]1(c2ccccc2F)N=C(N)SCC12CCS(=O)(=O)CC2
InChIInChI=1S/C15H19FN2O2S2/c1-14(11-4-2-3-5-12(11)16)15(10-21-13(17)18-14)6-8-22(19,20)9-7-15/h2-5H,6-10H2,1H3,(H2,17,18)/t14-/m1/s1
InChIKeyDPQYCSRUXXAJOQ-CQSZACIVSA-N
MW342.46 g/mol
LogP2.30
Rot. Bonds1

About (5R)-5-(2-fluorophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine

(5R)-5-(2-fluorophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 146168528) has the molecular formula C15H19FN2O2S2 and a molecular weight of 342.46 g/mol. Its IUPAC name is (5R)-5-(2-fluorophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound Name(5R)-5-(2-fluorophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID146168528
Molecular FormulaC15H19FN2O2S2
Molecular Weight342.46 g/mol
Exact Mass342.09
IUPAC Name(5R)-5-(2-fluorophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESC[C@]1(c2ccccc2F)N=C(N)SCC12CCS(=O)(=O)CC2
InChIInChI=1S/C15H19FN2O2S2/c1-14(11-4-2-3-5-12(11)16)15(10-21-13(17)18-14)6-8-22(19,20)9-7-15/h2-5H,6-10H2,1H3,(H2,17,18)/t14-/m1/s1
InChIKeyDPQYCSRUXXAJOQ-CQSZACIVSA-N
XLogP2.30
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-2H-1,4-thiazin-5-amine
CID 89095299
(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine
CID 89095402
(4s)-4-(2,4-Difluorophenyl)-4-Methyl-5,6-Dihydro-4h-1,3-Thiazin-2-Amine
CID 90657111
US9499502, Table A: Entry 11
CID 89095185
(3R,6R)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine
CID 89095408
US9499502, Table A: Entry 14
CID 89095533
(3R,6S)-3-(2,5-difluorophenyl)-6-(methoxymethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 131953982
(3R,6R)-3-(2,5-difluorophenyl)-6-(methoxymethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 131953983
(2S,5R)-5-ethylsulfonyl-2-(fluoromethyl)-2-(2-fluorophenyl)-5-methyl-3,4-dihydropyridin-6-amine
CID 159467217
(5R)-5-(5-amino-2-fluorophenyl)-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-3-amine
CID 146168529
(5R)-5-(2-fluorophenyl)-5-methyl-2,9-dithia-4-azaspiro[5.5]undec-3-en-3-amine
CID 146168531
1,1,1-trifluoro-N-[4-(4-fluorophenyl)-4,5-diphenyl-5H-1,3-thiazol-2-yl]methanesulfonamide
CID 19385954

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2-fluorophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of (5R)-5-(2-fluorophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine (CID 146168528) is (5R)-5-(2-fluorophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for (5R)-5-(2-fluorophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for (5R)-5-(2-fluorophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine is C[C@]1(c2ccccc2F)N=C(N)SCC12CCS(=O)(=O)CC2.
What is the InChIKey of (5R)-5-(2-fluorophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is DPQYCSRUXXAJOQ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H19FN2O2S2/c1-14(11-4-2-3-5-12(11)16)15(10-21-13(17)18-14)6-8-22(19,20)9-7-15/h2-5H,6-10H2,1H3,(H2,17,18)/t14-/m1/s1.
What are the key properties of (5R)-5-(2-fluorophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine?
(5R)-5-(2-fluorophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 342.46 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-fluorophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 146168528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).