1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea

C18H14ClF3N4S — CID 19676751

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C18H14ClF3N4S/c19-14-6-4-12(5-7-14)10-26-11-16(9-23-26)25-17(27)24-15-3-1-2-13(8-15)18(20,21)22/h1-9,11H,10H2,(H2,24,25,27)
InChIKeyWOIUNTLVYJGQMD-UHFFFAOYSA-N
MW410.85 g/mol
LogP5.41
Rot. Bonds4

About 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 19676751) has the molecular formula C18H14ClF3N4S and a molecular weight of 410.85 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID19676751
Molecular FormulaC18H14ClF3N4S
Molecular Weight410.85 g/mol
Exact Mass410.06
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C18H14ClF3N4S/c19-14-6-4-12(5-7-14)10-26-11-16(9-23-26)25-17(27)24-15-3-1-2-13(8-15)18(20,21)22/h1-9,11H,10H2,(H2,24,25,27)
InChIKeyWOIUNTLVYJGQMD-UHFFFAOYSA-N
XLogP5.41
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.85
LogP ≤ 55.41
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-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447776
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344361
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447957
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342399
1-(3-chlorophenyl)-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344144
4-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346964
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19677176
1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100672636
1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344336
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(3,4-dimethylphenyl)thiourea
CID 19676742
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea
CID 4777531
1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344082

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 19676751) is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3)c2)c1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is WOIUNTLVYJGQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4S/c19-14-6-4-12(5-7-14)10-26-11-16(9-23-26)25-17(27)24-15-3-1-2-13(8-15)18(20,21)22/h1-9,11H,10H2,(H2,24,25,27).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 410.85 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19676751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).