1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea

C19H15BrClF3N4OS — CID 19397135

About 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea

1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea (PubChem CID 19397135) has the molecular formula C19H15BrClF3N4OS and a molecular weight of 519.77 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
• PubChem CID: 19397135
• Molecular Formula: C19H15BrClF3N4OS
• Molecular Weight: 519.77 g/mol
• Exact Mass: 517.98
• IUPAC Name: 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
• SMILES: Cc1ccc(NC(=S)Nc2nn(Cc3c(F)cccc3Cl)cc2Br)c(OC(F)F)c1
• InChI: InChI=1S/C19H15BrClF3N4OS/c1-10-5-6-15(16(7-10)29-18(23)24)25-19(30)26-17-12(20)9-28(27-17)8-11-13(21)3-2-4-14(11)22/h2-7,9,18H,8H2,1H3,(H2,25,26,27,30)
• InChIKey: XBQBXZWRECLYJQ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 51.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.77
LogP ≤ 5	6.21
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-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea?

The IUPAC name of 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea (CID 19397135) is 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea.

What is the SMILES notation for 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea?

The canonical SMILES for 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea is Cc1ccc(NC(=S)Nc2nn(Cc3c(F)cccc3Cl)cc2Br)c(OC(F)F)c1.

What is the InChIKey of 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea?

The InChIKey is XBQBXZWRECLYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClF3N4OS/c1-10-5-6-15(16(7-10)29-18(23)24)25-19(30)26-17-12(20)9-28(27-17)8-11-13(21)3-2-4-14(11)22/h2-7,9,18H,8H2,1H3,(H2,25,26,27,30).

What are the key properties of 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea?

1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea has a molecular weight of 519.77 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea is sourced from PubChem (CID 19397135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).