1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea

C17H12Cl3FN4S — CID 19401283

IUPAC1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
SMILESFc1ccc(Cn2ccc(NC(=S)Nc3cc(Cl)ccc3Cl)n2)c(Cl)c1
InChIInChI=1S/C17H12Cl3FN4S/c18-11-2-4-13(19)15(7-11)22-17(26)23-16-5-6-25(24-16)9-10-1-3-12(21)8-14(10)20/h1-8H,9H2,(H2,22,23,24,26)
InChIKeyZBPHSHIBSPEWAT-UHFFFAOYSA-N
MW429.74 g/mol
LogP5.84
Rot. Bonds4

About 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea

1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea (PubChem CID 19401283) has the molecular formula C17H12Cl3FN4S and a molecular weight of 429.74 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
PubChem CID19401283
Molecular FormulaC17H12Cl3FN4S
Molecular Weight429.74 g/mol
Exact Mass427.98
IUPAC Name1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
SMILESFc1ccc(Cn2ccc(NC(=S)Nc3cc(Cl)ccc3Cl)n2)c(Cl)c1
InChIInChI=1S/C17H12Cl3FN4S/c18-11-2-4-13(19)15(7-11)22-17(26)23-16-5-6-25(24-16)9-10-1-3-12(21)8-14(10)20/h1-8H,9H2,(H2,22,23,24,26)
InChIKeyZBPHSHIBSPEWAT-UHFFFAOYSA-N
XLogP5.84
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.74
LogP ≤ 55.84
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-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401326
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19401292
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397366
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397360
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19397343
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19405511
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea
CID 17300752
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401309
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399450
4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 19574298
1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399335
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395364

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea?
The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea (CID 19401283) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea?
The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea is Fc1ccc(Cn2ccc(NC(=S)Nc3cc(Cl)ccc3Cl)n2)c(Cl)c1.
What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea?
The InChIKey is ZBPHSHIBSPEWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3FN4S/c18-11-2-4-13(19)15(7-11)22-17(26)23-16-5-6-25(24-16)9-10-1-3-12(21)8-14(10)20/h1-8H,9H2,(H2,22,23,24,26).
What are the key properties of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea?
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea has a molecular weight of 429.74 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea is sourced from PubChem (CID 19401283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).