[(4S,5R,6R)-6-(2,4-dipropoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone

C22H25F3N2O4S2 — CID 42524215

About [(4S,5R,6R)-6-(2,4-dipropoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone

[(4S,5R,6R)-6-(2,4-dipropoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone (PubChem CID 42524215) has the molecular formula C22H25F3N2O4S2 and a molecular weight of 502.58 g/mol. Its IUPAC name is [(4S,5R,6R)-6-(2,4-dipropoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone.

Molecular Properties

• Compound Name: [(4S,5R,6R)-6-(2,4-dipropoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
• PubChem CID: 42524215
• Molecular Formula: C22H25F3N2O4S2
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.12
• IUPAC Name: [(4S,5R,6R)-6-(2,4-dipropoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
• SMILES: CCCOc1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)c(OCCC)c1
• InChI: InChI=1S/C22H25F3N2O4S2/c1-3-9-30-13-7-8-14(15(12-13)31-10-4-2)18-17(19(28)16-6-5-11-33-16)21(29,22(23,24)25)27-20(32)26-18/h5-8,11-12,17-18,29H,3-4,9-10H2,1-2H3,(H2,26,27,32)/t17-,18-,21-/m0/s1
• InChIKey: XLMGXJSGPCRJLO-WFXMLNOXSA-N
• XLogP: 4.59
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6R)-6-(2,4-dipropoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?

The IUPAC name of [(4S,5R,6R)-6-(2,4-dipropoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone (CID 42524215) is [(4S,5R,6R)-6-(2,4-dipropoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone.

What is the SMILES notation for [(4S,5R,6R)-6-(2,4-dipropoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?

The canonical SMILES for [(4S,5R,6R)-6-(2,4-dipropoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone is CCCOc1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)c(OCCC)c1.

What is the InChIKey of [(4S,5R,6R)-6-(2,4-dipropoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?

The InChIKey is XLMGXJSGPCRJLO-WFXMLNOXSA-N. The full InChI is InChI=1S/C22H25F3N2O4S2/c1-3-9-30-13-7-8-14(15(12-13)31-10-4-2)18-17(19(28)16-6-5-11-33-16)21(29,22(23,24)25)27-20(32)26-18/h5-8,11-12,17-18,29H,3-4,9-10H2,1-2H3,(H2,26,27,32)/t17-,18-,21-/m0/s1.

What are the key properties of [(4S,5R,6R)-6-(2,4-dipropoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?

[(4S,5R,6R)-6-(2,4-dipropoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone has a molecular weight of 502.58 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R,6R)-6-(2,4-dipropoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 42524215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).