1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea

C20H18Cl2F2N4OS — CID 19403625

About 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea

1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea (PubChem CID 19403625) has the molecular formula C20H18Cl2F2N4OS and a molecular weight of 471.36 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea
• PubChem CID: 19403625
• Molecular Formula: C20H18Cl2F2N4OS
• Molecular Weight: 471.36 g/mol
• Exact Mass: 470.05
• IUPAC Name: 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea
• SMILES: Cc1ccc(OC(F)F)c(NC(=S)Nc2cc(C)n(Cc3ccc(Cl)cc3Cl)n2)c1
• InChI: InChI=1S/C20H18Cl2F2N4OS/c1-11-3-6-17(29-19(23)24)16(7-11)25-20(30)26-18-8-12(2)28(27-18)10-13-4-5-14(21)9-15(13)22/h3-9,19H,10H2,1-2H3,(H2,25,26,27,30)
• InChIKey: MEGCXVAQBDWWRA-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 51.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.36
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea?

The IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea (CID 19403625) is 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea.

What is the SMILES notation for 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea?

The canonical SMILES for 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea is Cc1ccc(OC(F)F)c(NC(=S)Nc2cc(C)n(Cc3ccc(Cl)cc3Cl)n2)c1.

What is the InChIKey of 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea?

The InChIKey is MEGCXVAQBDWWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F2N4OS/c1-11-3-6-17(29-19(23)24)16(7-11)25-20(30)26-18-8-12(2)28(27-18)10-13-4-5-14(21)9-15(13)22/h3-9,19H,10H2,1-2H3,(H2,25,26,27,30).

What are the key properties of 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea?

1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea has a molecular weight of 471.36 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea is sourced from PubChem (CID 19403625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).