1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea

C19H14F6N4OS — CID 19343665

About 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea

1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19343665) has the molecular formula C19H14F6N4OS and a molecular weight of 460.40 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
• PubChem CID: 19343665
• Molecular Formula: C19H14F6N4OS
• Molecular Weight: 460.40 g/mol
• Exact Mass: 460.08
• IUPAC Name: 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
• SMILES: Cc1ccc(OC(F)F)c(NC(=S)Nc2cnn(Cc3c(F)cc(F)c(F)c3F)c2)c1
• InChI: InChI=1S/C19H14F6N4OS/c1-9-2-3-15(30-18(24)25)14(4-9)28-19(31)27-10-6-26-29(7-10)8-11-12(20)5-13(21)17(23)16(11)22/h2-7,18H,8H2,1H3,(H2,27,28,31)
• InChIKey: PKWJDDXOPXXKQN-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 51.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.40
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea?

The IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19343665) is 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea.

What is the SMILES notation for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea?

The canonical SMILES for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea is Cc1ccc(OC(F)F)c(NC(=S)Nc2cnn(Cc3c(F)cc(F)c(F)c3F)c2)c1.

What is the InChIKey of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea?

The InChIKey is PKWJDDXOPXXKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N4OS/c1-9-2-3-15(30-18(24)25)14(4-9)28-19(31)27-10-6-26-29(7-10)8-11-12(20)5-13(21)17(23)16(11)22/h2-7,18H,8H2,1H3,(H2,27,28,31).

What are the key properties of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea?

1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 460.40 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19343665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).