1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea

C18H13Cl2F3N4S — CID 2210354

IUPAC1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H13Cl2F3N4S/c19-12-6-5-11(15(20)7-12)9-27-10-13(8-24-27)25-17(28)26-16-4-2-1-3-14(16)18(21,22)23/h1-8,10H,9H2,(H2,25,26,28)
InChIKeyUZNFPICVSMKOKN-UHFFFAOYSA-N
MW445.30 g/mol
LogP6.07
Rot. Bonds4

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

1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 2210354) has the molecular formula C18H13Cl2F3N4S and a molecular weight of 445.30 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID2210354
Molecular FormulaC18H13Cl2F3N4S
Molecular Weight445.30 g/mol
Exact Mass444.02
IUPAC Name1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H13Cl2F3N4S/c19-12-6-5-11(15(20)7-12)9-27-10-13(8-24-27)25-17(28)26-16-4-2-1-3-14(16)18(21,22)23/h1-8,10H,9H2,(H2,25,26,28)
InChIKeyUZNFPICVSMKOKN-UHFFFAOYSA-N
XLogP6.07
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.30
LogP ≤ 56.07
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

N-(3-chloro-2-methylphenyl)-N'-[(1-ethyl-1H-pyrazol-4-yl)methyl]thiourea
CID 970584
Cyto1A2
CID 2795600
1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 971195
1-(3-chloro-4-fluorophenyl)-3-[1-(2,4-dichlorobenzyl)-1H-pyrazol-3-yl]thiourea
CID 1296727
1-[1-(2,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 1297166
1-[4-chloro-1-(2,4-dichlorobenzyl)-1H-pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2172579
1-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2207996
1-[4-bromo-1-(3,4-dichlorobenzyl)-1H-pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2208444
N-[1-(2-Chloro-6-fluorobenzyl)-1H-pyrazol-4-YL]-N'-cyclopentylthiourea
CID 2211057
1-[1-[(2,4-Dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 2212539
N-(3-chlorophenyl)-N'-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]urea
CID 3455151
1-[1-(4-Chlorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 21104962

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 2210354) is 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccccc1NC(=S)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is UZNFPICVSMKOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N4S/c19-12-6-5-11(15(20)7-12)9-27-10-13(8-24-27)25-17(28)26-16-4-2-1-3-14(16)18(21,22)23/h1-8,10H,9H2,(H2,25,26,28).
What are the key properties of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 445.30 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2210354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).