1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea

C25H23F6N3S — CID 124652922

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea (PubChem CID 124652922) has the molecular formula C25H23F6N3S and a molecular weight of 511.54 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea
• PubChem CID: 124652922
• Molecular Formula: C25H23F6N3S
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.15
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea
• SMILES: CN(C)[C@H](c1ccccc1)[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
• InChI: InChI=1S/C25H23F6N3S/c1-34(2)22(17-11-7-4-8-12-17)21(16-9-5-3-6-10-16)33-23(35)32-20-14-18(24(26,27)28)13-19(15-20)25(29,30)31/h3-15,21-22H,1-2H3,(H2,32,33,35)/t21-,22+/m0/s1
• InChIKey: KGAOVNMFMGIVJT-FCHUYYIVSA-N
• XLogP: 7.05
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea (CID 124652922) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea is CN(C)[C@H](c1ccccc1)[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea?

The InChIKey is KGAOVNMFMGIVJT-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H23F6N3S/c1-34(2)22(17-11-7-4-8-12-17)21(16-9-5-3-6-10-16)33-23(35)32-20-14-18(24(26,27)28)13-19(15-20)25(29,30)31/h3-15,21-22H,1-2H3,(H2,32,33,35)/t21-,22+/m0/s1.

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea has a molecular weight of 511.54 g/mol, XLogP of 7.05, 6 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-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea is sourced from PubChem (CID 124652922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).