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

C15H18FN3O4S2 — CID 146168530

IUPAC(5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESC[C@]1(c2cc([N+](=O)[O-])ccc2F)N=C(N)SCC12CCS(=O)(=O)CC2
InChIInChI=1S/C15H18FN3O4S2/c1-14(11-8-10(19(20)21)2-3-12(11)16)15(9-24-13(17)18-14)4-6-25(22,23)7-5-15/h2-3,8H,4-7,9H2,1H3,(H2,17,18)/t14-/m1/s1
InChIKeyWMGDWPBPYHWJNH-CQSZACIVSA-N
MW387.46 g/mol
LogP2.21
Rot. Bonds2

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

(5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 146168530) has the molecular formula C15H18FN3O4S2 and a molecular weight of 387.46 g/mol. Its IUPAC name is (5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound Name(5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID146168530
Molecular FormulaC15H18FN3O4S2
Molecular Weight387.46 g/mol
Exact Mass387.07
IUPAC Name(5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESC[C@]1(c2cc([N+](=O)[O-])ccc2F)N=C(N)SCC12CCS(=O)(=O)CC2
InChIInChI=1S/C15H18FN3O4S2/c1-14(11-8-10(19(20)21)2-3-12(11)16)15(9-24-13(17)18-14)4-6-25(22,23)7-5-15/h2-3,8H,4-7,9H2,1H3,(H2,17,18)/t14-/m1/s1
InChIKeyWMGDWPBPYHWJNH-CQSZACIVSA-N
XLogP2.21
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

US9499502, Table A: Entry 66
CID 89095137
US9181236, Table A, 16
CID 89419819
US9181236, Table A, 11
CID 89419880
(4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-1,3-thiazin-2-amine
CID 68251752
(2S,5R)-5-ethylsulfonyl-2-(fluoromethyl)-2-(2-fluoro-5-nitrophenyl)-5-methyl-3,4-dihydropyridin-6-amine
CID 161879660
(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
(S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-4H-[1,3]thiazin-2-ylamine
CID 58189456
(4R)-4-(2-fluoro-5-nitrophenyl)-4,5-dimethyl-1,3-thiazin-2-amine
CID 58376887
(4S)-4-(2-fluoro-5-nitrophenyl)-4,6-dimethyl-1,3-thiazin-2-amine
CID 58376895
(4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine
CID 58376988
(4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-phenyl-1,3-thiazin-2-amine
CID 58377013
(4R)-4-(2-fluoro-5-nitrophenyl)-4,5,5-trimethyl-6H-1,3-thiazin-2-amine
CID 59250525

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of (5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine (CID 146168530) is (5R)-5-(2-fluoro-5-nitrophenyl)-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-fluoro-5-nitrophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for (5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine is C[C@]1(c2cc([N+](=O)[O-])ccc2F)N=C(N)SCC12CCS(=O)(=O)CC2.
What is the InChIKey of (5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is WMGDWPBPYHWJNH-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18FN3O4S2/c1-14(11-8-10(19(20)21)2-3-12(11)16)15(9-24-13(17)18-14)4-6-25(22,23)7-5-15/h2-3,8H,4-7,9H2,1H3,(H2,17,18)/t14-/m1/s1.
What are the key properties of (5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine?
(5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 387.46 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 146168530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).