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

C19H17BrF2N4OS — CID 19399158

IUPAC1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea
SMILESCc1ccc(Cn2cc(Br)c(NC(=S)Nc3ccccc3OC(F)F)n2)cc1
InChIInChI=1S/C19H17BrF2N4OS/c1-12-6-8-13(9-7-12)10-26-11-14(20)17(25-26)24-19(28)23-15-4-2-3-5-16(15)27-18(21)22/h2-9,11,18H,10H2,1H3,(H2,23,24,25,28)
InChIKeyRDJAZWMGIKDWRX-UHFFFAOYSA-N
MW467.34 g/mol
LogP5.41
Rot. Bonds6

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

1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea (PubChem CID 19399158) has the molecular formula C19H17BrF2N4OS and a molecular weight of 467.34 g/mol. Its IUPAC name is 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea
PubChem CID19399158
Molecular FormulaC19H17BrF2N4OS
Molecular Weight467.34 g/mol
Exact Mass466.03
IUPAC Name1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea
SMILESCc1ccc(Cn2cc(Br)c(NC(=S)Nc3ccccc3OC(F)F)n2)cc1
InChIInChI=1S/C19H17BrF2N4OS/c1-12-6-8-13(9-7-12)10-26-11-14(20)17(25-26)24-19(28)23-15-4-2-3-5-16(15)27-18(21)22/h2-9,11,18H,10H2,1H3,(H2,23,24,25,28)
InChIKeyRDJAZWMGIKDWRX-UHFFFAOYSA-N
XLogP5.41
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.34
LogP ≤ 55.41
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-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea (CID 19399158) is 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea is Cc1ccc(Cn2cc(Br)c(NC(=S)Nc3ccccc3OC(F)F)n2)cc1.
What is the InChIKey of 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The InChIKey is RDJAZWMGIKDWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF2N4OS/c1-12-6-8-13(9-7-12)10-26-11-14(20)17(25-26)24-19(28)23-15-4-2-3-5-16(15)27-18(21)22/h2-9,11,18H,10H2,1H3,(H2,23,24,25,28).
What are the key properties of 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea?
1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea has a molecular weight of 467.34 g/mol, XLogP of 5.41, 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-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 19399158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).