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

C19H16BrF3N4S — CID 17376054

IUPAC1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc(Cn2cc(Br)c(NC(=S)Nc3ccccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C19H16BrF3N4S/c1-12-6-8-13(9-7-12)10-27-11-15(20)17(26-27)25-18(28)24-16-5-3-2-4-14(16)19(21,22)23/h2-9,11H,10H2,1H3,(H2,24,25,26,28)
InChIKeyCBKBAGGRQPJDJL-UHFFFAOYSA-N
MW469.33 g/mol
LogP5.83
Rot. Bonds4

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

1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 17376054) has the molecular formula C19H16BrF3N4S and a molecular weight of 469.33 g/mol. Its IUPAC name is 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID17376054
Molecular FormulaC19H16BrF3N4S
Molecular Weight469.33 g/mol
Exact Mass468.02
IUPAC Name1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc(Cn2cc(Br)c(NC(=S)Nc3ccccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C19H16BrF3N4S/c1-12-6-8-13(9-7-12)10-27-11-15(20)17(26-27)25-18(28)24-16-5-3-2-4-14(16)19(21,22)23/h2-9,11H,10H2,1H3,(H2,24,25,26,28)
InChIKeyCBKBAGGRQPJDJL-UHFFFAOYSA-N
XLogP5.83
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.33
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea
CID 19676847
1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
CID 17263519
1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19679212
1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea
CID 19399136
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19394654
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19580629
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea
CID 19397433
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea
CID 19397421
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea
CID 19397408
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19394631
1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea
CID 19399501
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 19397175

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 17376054) is 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea is Cc1ccc(Cn2cc(Br)c(NC(=S)Nc3ccccc3C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is CBKBAGGRQPJDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF3N4S/c1-12-6-8-13(9-7-12)10-27-11-15(20)17(26-27)25-18(28)24-16-5-3-2-4-14(16)19(21,22)23/h2-9,11H,10H2,1H3,(H2,24,25,26,28).
What are the key properties of 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 469.33 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17376054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).