1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea

C19H16BrF3N4OS — CID 19397202

IUPAC1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea
SMILESCc1ccc(OC(F)F)c(NC(=S)Nc2nn(Cc3ccccc3F)cc2Br)c1
InChIInChI=1S/C19H16BrF3N4OS/c1-11-6-7-16(28-18(22)23)15(8-11)24-19(29)25-17-13(20)10-27(26-17)9-12-4-2-3-5-14(12)21/h2-8,10,18H,9H2,1H3,(H2,24,25,26,29)
InChIKeyXIMWPHGROIKYQJ-UHFFFAOYSA-N
MW485.33 g/mol
LogP5.55
Rot. Bonds6

About 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea

1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea (PubChem CID 19397202) has the molecular formula C19H16BrF3N4OS and a molecular weight of 485.33 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea
PubChem CID19397202
Molecular FormulaC19H16BrF3N4OS
Molecular Weight485.33 g/mol
Exact Mass484.02
IUPAC Name1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea
SMILESCc1ccc(OC(F)F)c(NC(=S)Nc2nn(Cc3ccccc3F)cc2Br)c1
InChIInChI=1S/C19H16BrF3N4OS/c1-11-6-7-16(28-18(22)23)15(8-11)24-19(29)25-17-13(20)10-27(26-17)9-12-4-2-3-5-14(12)21/h2-8,10,18H,9H2,1H3,(H2,24,25,26,29)
InChIKeyXIMWPHGROIKYQJ-UHFFFAOYSA-N
XLogP5.55
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.33
LogP ≤ 55.55
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)-5-methylphenyl]thiourea?
The IUPAC name of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea (CID 19397202) is 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea?
The canonical SMILES for 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea is Cc1ccc(OC(F)F)c(NC(=S)Nc2nn(Cc3ccccc3F)cc2Br)c1.
What is the InChIKey of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea?
The InChIKey is XIMWPHGROIKYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF3N4OS/c1-11-6-7-16(28-18(22)23)15(8-11)24-19(29)25-17-13(20)10-27(26-17)9-12-4-2-3-5-14(12)21/h2-8,10,18H,9H2,1H3,(H2,24,25,26,29).
What are the key properties of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea?
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea has a molecular weight of 485.33 g/mol, XLogP of 5.55, 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)-5-methylphenyl]thiourea is sourced from PubChem (CID 19397202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).