1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea

C19H18BrFN4S — CID 19397421

IUPAC1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)Nc2nn(Cc3ccc(F)cc3)cc2Br)cc1
InChIInChI=1S/C19H18BrFN4S/c1-2-13-5-9-16(10-6-13)22-19(26)23-18-17(20)12-25(24-18)11-14-3-7-15(21)8-4-14/h3-10,12H,2,11H2,1H3,(H2,22,23,24,26)
InChIKeyKAZRULMXSHEZSV-UHFFFAOYSA-N
MW433.35 g/mol
LogP5.20
Rot. Bonds5

About 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea

1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea (PubChem CID 19397421) has the molecular formula C19H18BrFN4S and a molecular weight of 433.35 g/mol. Its IUPAC name is 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea
PubChem CID19397421
Molecular FormulaC19H18BrFN4S
Molecular Weight433.35 g/mol
Exact Mass432.04
IUPAC Name1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)Nc2nn(Cc3ccc(F)cc3)cc2Br)cc1
InChIInChI=1S/C19H18BrFN4S/c1-2-13-5-9-16(10-6-13)22-19(26)23-18-17(20)12-25(24-18)11-14-3-7-15(21)8-4-14/h3-10,12H,2,11H2,1H3,(H2,22,23,24,26)
InChIKeyKAZRULMXSHEZSV-UHFFFAOYSA-N
XLogP5.20
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.35
LogP ≤ 55.20
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-(4-ethylphenyl)thiourea
CID 19393342
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea
CID 19397408
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea
CID 19397433
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342478
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19397448
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397438
ethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
CID 19397174
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
CID 19394949
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 19392684
methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 19676891
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea
CID 19676847
2-bromo-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19347171

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea?
The IUPAC name of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea (CID 19397421) is 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea?
The canonical SMILES for 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea is CCc1ccc(NC(=S)Nc2nn(Cc3ccc(F)cc3)cc2Br)cc1.
What is the InChIKey of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea?
The InChIKey is KAZRULMXSHEZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN4S/c1-2-13-5-9-16(10-6-13)22-19(26)23-18-17(20)12-25(24-18)11-14-3-7-15(21)8-4-14/h3-10,12H,2,11H2,1H3,(H2,22,23,24,26).
What are the key properties of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea?
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea has a molecular weight of 433.35 g/mol, XLogP of 5.20, 5 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-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea is sourced from PubChem (CID 19397421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).