1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]thiourea

C42H29F6N2PS — CID 53356393

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]thiourea

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]thiourea (PubChem CID 53356393) has the molecular formula C42H29F6N2PS and a molecular weight of 738.74 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]thiourea
• PubChem CID: 53356393
• Molecular Formula: C42H29F6N2PS
• Molecular Weight: 738.74 g/mol
• Exact Mass: 738.17
• IUPAC Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]thiourea
• SMILES: FC(F)(F)c1cc(CNC(=S)Nc2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc(C(F)(F)F)c1
• InChI: InChI=1S/C42H29F6N2PS/c43-41(44,45)30-23-27(24-31(25-30)42(46,47)48)26-49-40(52)50-36-21-19-28-11-7-9-17-34(28)38(36)39-35-18-10-8-12-29(35)20-22-37(39)51(32-13-3-1-4-14-32)33-15-5-2-6-16-33/h1-25H,26H2,(H2,49,50,52)
• InChIKey: IGOFZWUROGZALH-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.74
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'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]methyl]-3-[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]thiourea?

The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]thiourea (CID 53356393) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]thiourea.

What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]thiourea?

The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]thiourea is FC(F)(F)c1cc(CNC(=S)Nc2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]thiourea?

The InChIKey is IGOFZWUROGZALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29F6N2PS/c43-41(44,45)30-23-27(24-31(25-30)42(46,47)48)26-49-40(52)50-36-21-19-28-11-7-9-17-34(28)38(36)39-35-18-10-8-12-29(35)20-22-37(39)51(32-13-3-1-4-14-32)33-15-5-2-6-16-33/h1-25H,26H2,(H2,49,50,52).

What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]thiourea?

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]thiourea has a molecular weight of 738.74 g/mol, XLogP of 10.94, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]thiourea is sourced from PubChem (CID 53356393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).