4-[3-[[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C23H23F3N6O2S2 — CID 51030847

About 4-[3-[[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 51030847) has the molecular formula C23H23F3N6O2S2 and a molecular weight of 536.61 g/mol. Its IUPAC name is 4-[3-[[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 51030847
• Molecular Formula: C23H23F3N6O2S2
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.13
• IUPAC Name: 4-[3-[[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: [H]N=S1(=O)CCN(c2ccc(CN3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cn2)CC1
• InChI: InChI=1S/C23H23F3N6O2S2/c1-22(2)20(33)32(17-5-4-16(12-27)18(11-17)23(24,25)26)21(35)31(22)14-15-3-6-19(29-13-15)30-7-9-36(28,34)10-8-30/h3-6,11,13,28H,7-10,14H2,1-2H3
• InChIKey: MDXXCUIJQWREHY-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 104.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 51030847) is 4-[3-[[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is [H]N=S1(=O)CCN(c2ccc(CN3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cn2)CC1.

What is the InChIKey of 4-[3-[[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is MDXXCUIJQWREHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2S2/c1-22(2)20(33)32(17-5-4-16(12-27)18(11-17)23(24,25)26)21(35)31(22)14-15-3-6-19(29-13-15)30-7-9-36(28,34)10-8-30/h3-6,11,13,28H,7-10,14H2,1-2H3.

What are the key properties of 4-[3-[[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 536.61 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 51030847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).