(2S,3S,4S)-N,N-dimethyl-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-amine

C25H24N2O2S — CID 7213112

About (2S,3S,4S)-N,N-dimethyl-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-amine

(2S,3S,4S)-N,N-dimethyl-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-amine (PubChem CID 7213112) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is (2S,3S,4S)-N,N-dimethyl-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-amine.

Molecular Properties

• Compound Name: (2S,3S,4S)-N,N-dimethyl-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-amine
• PubChem CID: 7213112
• Molecular Formula: C25H24N2O2S
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.16
• IUPAC Name: (2S,3S,4S)-N,N-dimethyl-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-amine
• SMILES: CN(C)[C@H]1C(c2ccccc2)=C(c2ccccc2)S[C@@H](c2ccccc2)[C@H]1[N+](=O)[O-]
• InChI: InChI=1S/C25H24N2O2S/c1-26(2)22-21(18-12-6-3-7-13-18)24(19-14-8-4-9-15-19)30-25(23(22)27(28)29)20-16-10-5-11-17-20/h3-17,22-23,25H,1-2H3/t22-,23-,25-/m0/s1
• InChIKey: RGLABPZDKNDTTA-LSQMVHIFSA-N
• XLogP: 5.62
• TPSA: 46.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-N,N-dimethyl-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-amine?

The IUPAC name of (2S,3S,4S)-N,N-dimethyl-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-amine (CID 7213112) is (2S,3S,4S)-N,N-dimethyl-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-amine.

What is the SMILES notation for (2S,3S,4S)-N,N-dimethyl-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-amine?

The canonical SMILES for (2S,3S,4S)-N,N-dimethyl-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-amine is CN(C)[C@H]1C(c2ccccc2)=C(c2ccccc2)S[C@@H](c2ccccc2)[C@H]1[N+](=O)[O-].

What is the InChIKey of (2S,3S,4S)-N,N-dimethyl-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-amine?

The InChIKey is RGLABPZDKNDTTA-LSQMVHIFSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-26(2)22-21(18-12-6-3-7-13-18)24(19-14-8-4-9-15-19)30-25(23(22)27(28)29)20-16-10-5-11-17-20/h3-17,22-23,25H,1-2H3/t22-,23-,25-/m0/s1.

What are the key properties of (2S,3S,4S)-N,N-dimethyl-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-amine?

(2S,3S,4S)-N,N-dimethyl-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-amine has a molecular weight of 416.55 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-N,N-dimethyl-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-amine is sourced from PubChem (CID 7213112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).