1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea

C₁₅H₁₃F₃N₂OS — CID 2449597

About 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea

1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 2449597) has the molecular formula C₁₅H₁₃F₃N₂OS and a molecular weight of 326.34 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
• PubChem CID: 2449597
• Molecular Formula: C₁₅H₁₃F₃N₂OS
• Molecular Weight: 326.34 g/mol
• Exact Mass: 326.07
• IUPAC Name: 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
• SMILES: Fc1ccc(CNC(=S)Nc2ccc(OC(F)F)cc2)cc1
• InChI: InChI=1S/C15H13F3N2OS/c16-11-3-1-10(2-4-11)9-19-15(22)20-12-5-7-13(8-6-12)21-14(17)18/h1-8,14H,9H2,(H2,19,20,22)
• InChIKey: PJQJDLUIIPVZRU-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 33.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.34
LogP ≤ 5	3.91
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-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea?

The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea (CID 2449597) is 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea.

What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea?

The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea is Fc1ccc(CNC(=S)Nc2ccc(OC(F)F)cc2)cc1.

What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea?

The InChIKey is PJQJDLUIIPVZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2OS/c16-11-3-1-10(2-4-11)9-19-15(22)20-12-5-7-13(8-6-12)21-14(17)18/h1-8,14H,9H2,(H2,19,20,22).

What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea?

1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 326.34 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 2449597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2449597 — identifiers, structure, computed properties (public domain)

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