(2R)-2-(4-nitrophenyl)-N,N,4-triphenyl-2H-1,3,5-thiadiazin-6-amine

C27H20N4O2S — CID 51715359

IUPAC(2R)-2-(4-nitrophenyl)-N,N,4-triphenyl-2H-1,3,5-thiadiazin-6-amine
SMILESO=[N+]([O-])c1ccc([C@@H]2N=C(c3ccccc3)N=C(N(c3ccccc3)c3ccccc3)S2)cc1
InChIInChI=1S/C27H20N4O2S/c32-31(33)24-18-16-21(17-19-24)26-28-25(20-10-4-1-5-11-20)29-27(34-26)30(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,26H/t26-/m1/s1
InChIKeyAZYLXHVICHTYTE-AREMUKBSSA-N
MW464.55 g/mol
LogP6.98
Rot. Bonds5

About (2R)-2-(4-nitrophenyl)-N,N,4-triphenyl-2H-1,3,5-thiadiazin-6-amine

(2R)-2-(4-nitrophenyl)-N,N,4-triphenyl-2H-1,3,5-thiadiazin-6-amine (PubChem CID 51715359) has the molecular formula C27H20N4O2S and a molecular weight of 464.55 g/mol. Its IUPAC name is (2R)-2-(4-nitrophenyl)-N,N,4-triphenyl-2H-1,3,5-thiadiazin-6-amine.

Molecular Properties

Compound Name(2R)-2-(4-nitrophenyl)-N,N,4-triphenyl-2H-1,3,5-thiadiazin-6-amine
PubChem CID51715359
Molecular FormulaC27H20N4O2S
Molecular Weight464.55 g/mol
Exact Mass464.13
IUPAC Name(2R)-2-(4-nitrophenyl)-N,N,4-triphenyl-2H-1,3,5-thiadiazin-6-amine
SMILESO=[N+]([O-])c1ccc([C@@H]2N=C(c3ccccc3)N=C(N(c3ccccc3)c3ccccc3)S2)cc1
InChIInChI=1S/C27H20N4O2S/c32-31(33)24-18-16-21(17-19-24)26-28-25(20-10-4-1-5-11-20)29-27(34-26)30(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,26H/t26-/m1/s1
InChIKeyAZYLXHVICHTYTE-AREMUKBSSA-N
XLogP6.98
TPSA71.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-nitrophenyl)-N,N,4-triphenyl-2H-1,3,5-thiadiazin-6-amine?
The IUPAC name of (2R)-2-(4-nitrophenyl)-N,N,4-triphenyl-2H-1,3,5-thiadiazin-6-amine (CID 51715359) is (2R)-2-(4-nitrophenyl)-N,N,4-triphenyl-2H-1,3,5-thiadiazin-6-amine.
What is the SMILES notation for (2R)-2-(4-nitrophenyl)-N,N,4-triphenyl-2H-1,3,5-thiadiazin-6-amine?
The canonical SMILES for (2R)-2-(4-nitrophenyl)-N,N,4-triphenyl-2H-1,3,5-thiadiazin-6-amine is O=[N+]([O-])c1ccc([C@@H]2N=C(c3ccccc3)N=C(N(c3ccccc3)c3ccccc3)S2)cc1.
What is the InChIKey of (2R)-2-(4-nitrophenyl)-N,N,4-triphenyl-2H-1,3,5-thiadiazin-6-amine?
The InChIKey is AZYLXHVICHTYTE-AREMUKBSSA-N. The full InChI is InChI=1S/C27H20N4O2S/c32-31(33)24-18-16-21(17-19-24)26-28-25(20-10-4-1-5-11-20)29-27(34-26)30(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,26H/t26-/m1/s1.
What are the key properties of (2R)-2-(4-nitrophenyl)-N,N,4-triphenyl-2H-1,3,5-thiadiazin-6-amine?
(2R)-2-(4-nitrophenyl)-N,N,4-triphenyl-2H-1,3,5-thiadiazin-6-amine has a molecular weight of 464.55 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-nitrophenyl)-N,N,4-triphenyl-2H-1,3,5-thiadiazin-6-amine is sourced from PubChem (CID 51715359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).