3,5-difluoro-4-(2,2,3,3,5,5,6,6-octadeuteriothiomorpholin-4-yl)aniline;2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine

C20H22F4N4O2S2 — CID 159810906

About 3,5-difluoro-4-(2,2,3,3,5,5,6,6-octadeuteriothiomorpholin-4-yl)aniline;2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine

3,5-difluoro-4-(2,2,3,3,5,5,6,6-octadeuteriothiomorpholin-4-yl)aniline;2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine (PubChem CID 159810906) has the molecular formula C20H22F4N4O2S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 3,5-difluoro-4-(2,2,3,3,5,5,6,6-octadeuteriothiomorpholin-4-yl)aniline;2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine.

Molecular Properties

• Compound Name: 3,5-difluoro-4-(2,2,3,3,5,5,6,6-octadeuteriothiomorpholin-4-yl)aniline;2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine
• PubChem CID: 159810906
• Molecular Formula: C20H22F4N4O2S2
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.21
• IUPAC Name: 3,5-difluoro-4-(2,2,3,3,5,5,6,6-octadeuteriothiomorpholin-4-yl)aniline;2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine
• SMILES: [2H]C1([2H])SC([2H])([2H])C([2H])([2H])N(c2c(F)cc(N)cc2F)C1([2H])[2H].[2H]C1([2H])SC([2H])([2H])C([2H])([2H])N(c2c(F)cc([N+](=O)[O-])cc2F)C1([2H])[2H]
• InChI: InChI=1S/C10H10F2N2O2S.C10H12F2N2S/c11-8-5-7(14(15)16)6-9(12)10(8)13-1-3-17-4-2-13;11-8-5-7(13)6-9(12)10(8)14-1-3-15-4-2-14/h5-6H,1-4H2;5-6H,1-4,13H2/i2*1D2,2D2,3D2,4D2
• InChIKey: NKZVLIVCWNZUEV-RLPUDOPDSA-N
• XLogP: 4.53
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2,2,3,3,5,5,6,6-octadeuteriothiomorpholin-4-yl)aniline;2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine?

The IUPAC name of 3,5-difluoro-4-(2,2,3,3,5,5,6,6-octadeuteriothiomorpholin-4-yl)aniline;2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine (CID 159810906) is 3,5-difluoro-4-(2,2,3,3,5,5,6,6-octadeuteriothiomorpholin-4-yl)aniline;2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine.

What is the SMILES notation for 3,5-difluoro-4-(2,2,3,3,5,5,6,6-octadeuteriothiomorpholin-4-yl)aniline;2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine?

The canonical SMILES for 3,5-difluoro-4-(2,2,3,3,5,5,6,6-octadeuteriothiomorpholin-4-yl)aniline;2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine is [2H]C1([2H])SC([2H])([2H])C([2H])([2H])N(c2c(F)cc(N)cc2F)C1([2H])[2H].[2H]C1([2H])SC([2H])([2H])C([2H])([2H])N(c2c(F)cc([N+](=O)[O-])cc2F)C1([2H])[2H].

What is the InChIKey of 3,5-difluoro-4-(2,2,3,3,5,5,6,6-octadeuteriothiomorpholin-4-yl)aniline;2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine?

The InChIKey is NKZVLIVCWNZUEV-RLPUDOPDSA-N. The full InChI is InChI=1S/C10H10F2N2O2S.C10H12F2N2S/c11-8-5-7(14(15)16)6-9(12)10(8)13-1-3-17-4-2-13;11-8-5-7(13)6-9(12)10(8)14-1-3-15-4-2-14/h5-6H,1-4H2;5-6H,1-4,13H2/i2*1D2,2D2,3D2,4D2.

What are the key properties of 3,5-difluoro-4-(2,2,3,3,5,5,6,6-octadeuteriothiomorpholin-4-yl)aniline;2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine?

3,5-difluoro-4-(2,2,3,3,5,5,6,6-octadeuteriothiomorpholin-4-yl)aniline;2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine has a molecular weight of 506.65 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-4-(2,2,3,3,5,5,6,6-octadeuteriothiomorpholin-4-yl)aniline;2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine is sourced from PubChem (CID 159810906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).