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

C18H14BrF3N4OS — CID 19397197

IUPAC1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea
SMILESFc1ccccc1Cn1cc(Br)c(NC(=S)Nc2ccccc2OC(F)F)n1
InChIInChI=1S/C18H14BrF3N4OS/c19-12-10-26(9-11-5-1-2-6-13(11)20)25-16(12)24-18(28)23-14-7-3-4-8-15(14)27-17(21)22/h1-8,10,17H,9H2,(H2,23,24,25,28)
InChIKeyOYSDNCMKOCEVJC-UHFFFAOYSA-N
MW471.30 g/mol
LogP5.24
Rot. Bonds6

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

1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea (PubChem CID 19397197) has the molecular formula C18H14BrF3N4OS and a molecular weight of 471.30 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea
PubChem CID19397197
Molecular FormulaC18H14BrF3N4OS
Molecular Weight471.30 g/mol
Exact Mass470.00
IUPAC Name1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea
SMILESFc1ccccc1Cn1cc(Br)c(NC(=S)Nc2ccccc2OC(F)F)n1
InChIInChI=1S/C18H14BrF3N4OS/c19-12-10-26(9-11-5-1-2-6-13(11)20)25-16(12)24-18(28)23-14-7-3-4-8-15(14)27-17(21)22/h1-8,10,17H,9H2,(H2,23,24,25,28)
InChIKeyOYSDNCMKOCEVJC-UHFFFAOYSA-N
XLogP5.24
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.30
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea (CID 19397197) is 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea is Fc1ccccc1Cn1cc(Br)c(NC(=S)Nc2ccccc2OC(F)F)n1.
What is the InChIKey of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The InChIKey is OYSDNCMKOCEVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N4OS/c19-12-10-26(9-11-5-1-2-6-13(11)20)25-16(12)24-18(28)23-14-7-3-4-8-15(14)27-17(21)22/h1-8,10,17H,9H2,(H2,23,24,25,28).
What are the key properties of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea?
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea has a molecular weight of 471.30 g/mol, XLogP of 5.24, 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-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 19397197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).