(2R,3S,4R)-N,N-dimethyl-3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran-4-amine

C19H20N2O2S — CID 14666821

IUPAC(2R,3S,4R)-N,N-dimethyl-3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran-4-amine
SMILESCN(C)[C@@H]1C=C(c2ccccc2)S[C@H](c2ccccc2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O2S/c1-20(2)16-13-17(14-9-5-3-6-10-14)24-19(18(16)21(22)23)15-11-7-4-8-12-15/h3-13,16,18-19H,1-2H3/t16-,18+,19-/m1/s1
InChIKeyQBFFHKGKLSRQMH-NZSAHSFTSA-N
MW340.45 g/mol
LogP4.09
Rot. Bonds4

About (2R,3S,4R)-N,N-dimethyl-3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran-4-amine

(2R,3S,4R)-N,N-dimethyl-3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran-4-amine (PubChem CID 14666821) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is (2R,3S,4R)-N,N-dimethyl-3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran-4-amine.

Molecular Properties

Compound Name(2R,3S,4R)-N,N-dimethyl-3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran-4-amine
PubChem CID14666821
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name(2R,3S,4R)-N,N-dimethyl-3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran-4-amine
SMILESCN(C)[C@@H]1C=C(c2ccccc2)S[C@H](c2ccccc2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O2S/c1-20(2)16-13-17(14-9-5-3-6-10-14)24-19(18(16)21(22)23)15-11-7-4-8-12-15/h3-13,16,18-19H,1-2H3/t16-,18+,19-/m1/s1
InChIKeyQBFFHKGKLSRQMH-NZSAHSFTSA-N
XLogP4.09
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N,N-dimethyl-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-amine
CID 2825278
Bis(2-nitro-1-phenylethyl) sulfide
CID 13956613
(1-Nitromethyl-cyclohexylsulfanylmethyl)-benzene
CID 13956609
(1-Benzylsulfanyl-2-nitroethyl)benzene
CID 24972356
1-Nitro-2-octylthio-1,2-diphenylethene
CID 3794662
1-Benzhydryl-4-(3,4,4-trichloro-2-nitro-1-propylsulfanylbuta-1,3-dienyl)piperazine
CID 91056692
(1S,2S)-1-benzylsulfanyl-N,N-dimethyl-1-phenylbutan-2-amine
CID 134959712
3,4,4-Trichloro-1-[4-(diphenylmethyl)piperazin-1-yl]-2-nitro-1-(propylsulfanyl)buta-1,3-diene
CID 139071632
3-Nitro-2,6diphenyl-3,4-dihydro-2h-thiopyran
CID 177256291
6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine
CID 2737936
(2R,3R,4R)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine
CID 11890937
(2R,3R,4S)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine
CID 11890939

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-N,N-dimethyl-3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran-4-amine?
The IUPAC name of (2R,3S,4R)-N,N-dimethyl-3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran-4-amine (CID 14666821) is (2R,3S,4R)-N,N-dimethyl-3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran-4-amine.
What is the SMILES notation for (2R,3S,4R)-N,N-dimethyl-3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran-4-amine?
The canonical SMILES for (2R,3S,4R)-N,N-dimethyl-3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran-4-amine is CN(C)[C@@H]1C=C(c2ccccc2)S[C@H](c2ccccc2)[C@H]1[N+](=O)[O-].
What is the InChIKey of (2R,3S,4R)-N,N-dimethyl-3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran-4-amine?
The InChIKey is QBFFHKGKLSRQMH-NZSAHSFTSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-20(2)16-13-17(14-9-5-3-6-10-14)24-19(18(16)21(22)23)15-11-7-4-8-12-15/h3-13,16,18-19H,1-2H3/t16-,18+,19-/m1/s1.
What are the key properties of (2R,3S,4R)-N,N-dimethyl-3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran-4-amine?
(2R,3S,4R)-N,N-dimethyl-3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran-4-amine has a molecular weight of 340.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-N,N-dimethyl-3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran-4-amine is sourced from PubChem (CID 14666821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).