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

C₁₅H₁₃ClF₂N₂OS — CID 3695859

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

1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea (PubChem CID 3695859) has the molecular formula C₁₅H₁₃ClF₂N₂OS and a molecular weight of 342.80 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
• PubChem CID: 3695859
• Molecular Formula: C₁₅H₁₃ClF₂N₂OS
• Molecular Weight: 342.80 g/mol
• Exact Mass: 342.04
• IUPAC Name: 1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
• SMILES: FC(F)Oc1ccc(CNC(=S)Nc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C15H13ClF2N2OS/c16-11-2-1-3-12(8-11)20-15(22)19-9-10-4-6-13(7-5-10)21-14(17)18/h1-8,14H,9H2,(H2,19,20,22)
• InChIKey: BNDSMTDMBQDNGM-UHFFFAOYSA-N
• XLogP: 4.43
• 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	342.80
LogP ≤ 5	4.43
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-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea?

The IUPAC name of 1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea (CID 3695859) is 1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea.

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

The canonical SMILES for 1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea is FC(F)Oc1ccc(CNC(=S)Nc2cccc(Cl)c2)cc1.

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

The InChIKey is BNDSMTDMBQDNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2OS/c16-11-2-1-3-12(8-11)20-15(22)19-9-10-4-6-13(7-5-10)21-14(17)18/h1-8,14H,9H2,(H2,19,20,22).

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

1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea has a molecular weight of 342.80 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea is sourced from PubChem (CID 3695859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3695859 — identifiers, structure, computed properties (public domain)

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