1-[3-[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]-1-[2-(trifluoromethyl)phenyl]propyl]-1-(4-fluorophenyl)thiourea

C28H24F4N4O2S — CID 174452876

About 1-[3-[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]-1-[2-(trifluoromethyl)phenyl]propyl]-1-(4-fluorophenyl)thiourea

1-[3-[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]-1-[2-(trifluoromethyl)phenyl]propyl]-1-(4-fluorophenyl)thiourea (PubChem CID 174452876) has the molecular formula C28H24F4N4O2S and a molecular weight of 556.59 g/mol. Its IUPAC name is 1-[3-[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]-1-[2-(trifluoromethyl)phenyl]propyl]-1-(4-fluorophenyl)thiourea.

Molecular Properties

• Compound Name: 1-[3-[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]-1-[2-(trifluoromethyl)phenyl]propyl]-1-(4-fluorophenyl)thiourea
• PubChem CID: 174452876
• Molecular Formula: C28H24F4N4O2S
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.16
• IUPAC Name: 1-[3-[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]-1-[2-(trifluoromethyl)phenyl]propyl]-1-(4-fluorophenyl)thiourea
• SMILES: NC(=S)N(c1ccc(F)cc1)C(CCc1cncn1Cc1ccc2c(c1)OCO2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H24F4N4O2S/c29-19-6-8-20(9-7-19)36(27(33)39)24(22-3-1-2-4-23(22)28(30,31)32)11-10-21-14-34-16-35(21)15-18-5-12-25-26(13-18)38-17-37-25/h1-9,12-14,16,24H,10-11,15,17H2,(H2,33,39)
• InChIKey: LSRFCGKFADDWQP-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]-1-[2-(trifluoromethyl)phenyl]propyl]-1-(4-fluorophenyl)thiourea?

The IUPAC name of 1-[3-[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]-1-[2-(trifluoromethyl)phenyl]propyl]-1-(4-fluorophenyl)thiourea (CID 174452876) is 1-[3-[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]-1-[2-(trifluoromethyl)phenyl]propyl]-1-(4-fluorophenyl)thiourea.

What is the SMILES notation for 1-[3-[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]-1-[2-(trifluoromethyl)phenyl]propyl]-1-(4-fluorophenyl)thiourea?

The canonical SMILES for 1-[3-[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]-1-[2-(trifluoromethyl)phenyl]propyl]-1-(4-fluorophenyl)thiourea is NC(=S)N(c1ccc(F)cc1)C(CCc1cncn1Cc1ccc2c(c1)OCO2)c1ccccc1C(F)(F)F.

What is the InChIKey of 1-[3-[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]-1-[2-(trifluoromethyl)phenyl]propyl]-1-(4-fluorophenyl)thiourea?

The InChIKey is LSRFCGKFADDWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N4O2S/c29-19-6-8-20(9-7-19)36(27(33)39)24(22-3-1-2-4-23(22)28(30,31)32)11-10-21-14-34-16-35(21)15-18-5-12-25-26(13-18)38-17-37-25/h1-9,12-14,16,24H,10-11,15,17H2,(H2,33,39).

What are the key properties of 1-[3-[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]-1-[2-(trifluoromethyl)phenyl]propyl]-1-(4-fluorophenyl)thiourea?

1-[3-[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]-1-[2-(trifluoromethyl)phenyl]propyl]-1-(4-fluorophenyl)thiourea has a molecular weight of 556.59 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]-1-[2-(trifluoromethyl)phenyl]propyl]-1-(4-fluorophenyl)thiourea is sourced from PubChem (CID 174452876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).