1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-diphenylphosphanylbutan-2-yl]thiourea

C31H37F6N2OPSSi — CID 146012597

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-diphenylphosphanylbutan-2-yl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-diphenylphosphanylbutan-2-yl]thiourea (PubChem CID 146012597) has the molecular formula C31H37F6N2OPSSi and a molecular weight of 658.77 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-diphenylphosphanylbutan-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-diphenylphosphanylbutan-2-yl]thiourea
• PubChem CID: 146012597
• Molecular Formula: C31H37F6N2OPSSi
• Molecular Weight: 658.77 g/mol
• Exact Mass: 658.20
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-diphenylphosphanylbutan-2-yl]thiourea
• SMILES: C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CP(c1ccccc1)c1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H37F6N2OPSSi/c1-21(40-43(5,6)29(2,3)4)27(20-41(25-13-9-7-10-14-25)26-15-11-8-12-16-26)39-28(42)38-24-18-22(30(32,33)34)17-23(19-24)31(35,36)37/h7-19,21,27H,20H2,1-6H3,(H2,38,39,42)/t21-,27-/m1/s1
• InChIKey: GGUKHYDJNKQSFW-JIPXPUAJSA-N
• XLogP: 8.92
• TPSA: 33.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.77
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-diphenylphosphanylbutan-2-yl]thiourea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-diphenylphosphanylbutan-2-yl]thiourea (CID 146012597) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-diphenylphosphanylbutan-2-yl]thiourea.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-diphenylphosphanylbutan-2-yl]thiourea?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-diphenylphosphanylbutan-2-yl]thiourea is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CP(c1ccccc1)c1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-diphenylphosphanylbutan-2-yl]thiourea?

The InChIKey is GGUKHYDJNKQSFW-JIPXPUAJSA-N. The full InChI is InChI=1S/C31H37F6N2OPSSi/c1-21(40-43(5,6)29(2,3)4)27(20-41(25-13-9-7-10-14-25)26-15-11-8-12-16-26)39-28(42)38-24-18-22(30(32,33)34)17-23(19-24)31(35,36)37/h7-19,21,27H,20H2,1-6H3,(H2,38,39,42)/t21-,27-/m1/s1.

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-diphenylphosphanylbutan-2-yl]thiourea?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-diphenylphosphanylbutan-2-yl]thiourea has a molecular weight of 658.77 g/mol, XLogP of 8.92, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-diphenylphosphanylbutan-2-yl]thiourea is sourced from PubChem (CID 146012597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).