1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]thiourea

C18H13Cl2F3N4S — CID 87506246

IUPAC1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]thiourea
SMILESFC(F)(F)c1cc(CNC(=S)Nc2cccc(Cl)c2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C18H13Cl2F3N4S/c19-13-7-4-8-14(16(13)20)25-17(28)24-10-12-9-15(18(21,22)23)26-27(12)11-5-2-1-3-6-11/h1-9H,10H2,(H2,24,25,28)
InChIKeyVNQKUFFMCYMBGV-UHFFFAOYSA-N
MW445.30 g/mol
LogP5.68
Rot. Bonds4

About 1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]thiourea

1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]thiourea (PubChem CID 87506246) has the molecular formula C18H13Cl2F3N4S and a molecular weight of 445.30 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]thiourea
PubChem CID87506246
Molecular FormulaC18H13Cl2F3N4S
Molecular Weight445.30 g/mol
Exact Mass444.02
IUPAC Name1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]thiourea
SMILESFC(F)(F)c1cc(CNC(=S)Nc2cccc(Cl)c2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C18H13Cl2F3N4S/c19-13-7-4-8-14(16(13)20)25-17(28)24-10-12-9-15(18(21,22)23)26-27(12)11-5-2-1-3-6-11/h1-9H,10H2,(H2,24,25,28)
InChIKeyVNQKUFFMCYMBGV-UHFFFAOYSA-N
XLogP5.68
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 ≤ 55.68
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-(2,3-dichlorophenyl)-N'-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]thiourea
CID 2212471
1-[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,4-dichlorophenyl)thiourea
CID 21104967
4-(2-chlorophenyl)-N-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]piperazine-1-carboxamide
CID 56836913
3-[[2-(3-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)-1-methylurea
CID 66644241
1-(2,3-dichlorophenyl)-N-[[2-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]tetrazol-5-amine
CID 68582647
[2-(2,3-Dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methanamine
CID 70847696
(1-(2,3-dichlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)methanamine hydrochloride
CID 86672141
1-(2,3-Dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-sulfanylurea
CID 87506247
N-chloro-1-[1-(2,3-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine
CID 89036750
1-(2,3-dichlorophenyl)-N-methyl-3-(trifluoromethyl)pyrazol-5-amine;hydrochloride
CID 174716243
1-(3-Chloro-4-fluorophenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea
CID 3515615
1-(3-Chloro-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 8769154

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]thiourea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]thiourea (CID 87506246) is 1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]thiourea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]thiourea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]thiourea is FC(F)(F)c1cc(CNC(=S)Nc2cccc(Cl)c2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]thiourea?
The InChIKey is VNQKUFFMCYMBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N4S/c19-13-7-4-8-14(16(13)20)25-17(28)24-10-12-9-15(18(21,22)23)26-27(12)11-5-2-1-3-6-11/h1-9H,10H2,(H2,24,25,28).
What are the key properties of 1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]thiourea?
1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]thiourea has a molecular weight of 445.30 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]thiourea is sourced from PubChem (CID 87506246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).