1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea

C17H12BrCl2FN4S — CID 19397433

IUPAC1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea
SMILESFc1ccc(Cn2cc(Br)c(NC(=S)Nc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C17H12BrCl2FN4S/c18-13-9-25(8-10-1-4-12(21)5-2-10)24-16(13)23-17(26)22-15-6-3-11(19)7-14(15)20/h1-7,9H,8H2,(H2,22,23,24,26)
InChIKeyQPHSZMHROAYZOM-UHFFFAOYSA-N
MW474.19 g/mol
LogP5.95
Rot. Bonds4

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

1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea (PubChem CID 19397433) has the molecular formula C17H12BrCl2FN4S and a molecular weight of 474.19 g/mol. Its IUPAC name is 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea
PubChem CID19397433
Molecular FormulaC17H12BrCl2FN4S
Molecular Weight474.19 g/mol
Exact Mass471.93
IUPAC Name1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea
SMILESFc1ccc(Cn2cc(Br)c(NC(=S)Nc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C17H12BrCl2FN4S/c18-13-9-25(8-10-1-4-12(21)5-2-10)24-16(13)23-17(26)22-15-6-3-11(19)7-14(15)20/h1-7,9H,8H2,(H2,22,23,24,26)
InChIKeyQPHSZMHROAYZOM-UHFFFAOYSA-N
XLogP5.95
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.19
LogP ≤ 55.95
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-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
CID 4772093
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea
CID 19397421
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399082
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397438
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
CID 19401475
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea
CID 19397408
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 11154069
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19399081
1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397308
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea
CID 19393342
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)thiourea
CID 19399092

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea?
The IUPAC name of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea (CID 19397433) is 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea is Fc1ccc(Cn2cc(Br)c(NC(=S)Nc3ccc(Cl)cc3Cl)n2)cc1.
What is the InChIKey of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea?
The InChIKey is QPHSZMHROAYZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl2FN4S/c18-13-9-25(8-10-1-4-12(21)5-2-10)24-16(13)23-17(26)22-15-6-3-11(19)7-14(15)20/h1-7,9H,8H2,(H2,22,23,24,26).
What are the key properties of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea?
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea has a molecular weight of 474.19 g/mol, XLogP of 5.95, 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-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea is sourced from PubChem (CID 19397433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).