1-[(4-chlorophenyl)methyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea

C18H12ClF5N4S — CID 2206350

IUPAC1-[(4-chlorophenyl)methyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESFc1c(F)c(F)c(Cn2ccc(NC(=S)NCc3ccc(Cl)cc3)n2)c(F)c1F
InChIInChI=1S/C18H12ClF5N4S/c19-10-3-1-9(2-4-10)7-25-18(29)26-12-5-6-28(27-12)8-11-13(20)15(22)17(24)16(23)14(11)21/h1-6H,7-8H2,(H2,25,26,27,29)
InChIKeyFYTJQUUBHYEGPS-UHFFFAOYSA-N
MW446.83 g/mol
LogP4.77
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea

1-[(4-chlorophenyl)methyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 2206350) has the molecular formula C18H12ClF5N4S and a molecular weight of 446.83 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID2206350
Molecular FormulaC18H12ClF5N4S
Molecular Weight446.83 g/mol
Exact Mass446.04
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESFc1c(F)c(F)c(Cn2ccc(NC(=S)NCc3ccc(Cl)cc3)n2)c(F)c1F
InChIInChI=1S/C18H12ClF5N4S/c19-10-3-1-9(2-4-10)7-25-18(29)26-12-5-6-28(27-12)8-11-13(20)15(22)17(24)16(23)14(11)21/h1-6H,7-8H2,(H2,25,26,27,29)
InChIKeyFYTJQUUBHYEGPS-UHFFFAOYSA-N
XLogP4.77
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.83
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-amine
CID 588819
1-(4-Chlorobenzyl)-1H-pyrazol-3-amine
CID 673690
N-(4-chlorobenzyl)-4-methyl-1H-pyrazole-1-carbothioamide
CID 970944
1-[(4-chlorophenyl)methyl]-1H-pyrazol-5-amine hydrochloride
CID 16257256
1-(3-chloro-4-fluorophenyl)-3-[1-(2,4-dichlorobenzyl)-1H-pyrazol-3-yl]thiourea
CID 1296727
1-ethyl-3-[1-(pentafluorobenzyl)-1H-pyrazol-3-yl]thiourea
CID 2170081
1-[4-chloro-1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 2171696
N-[1-(2-Chloro-6-fluorobenzyl)-1H-pyrazol-3-YL]-N'-(3-methoxypropyl)thiourea
CID 2171754
N-[1-(2-Chloro-6-fluorobenzyl)-1H-pyrazol-3-YL]-N'-[3-(trifluoromethyl)phenyl]urea
CID 2171760
1-[4-chloro-1-(2,4-dichlorobenzyl)-1H-pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2172579
1-(4-bromo-2-chlorophenyl)-3-[1-(pentafluorobenzyl)-1H-pyrazol-3-yl]thiourea
CID 2204544
N-[1-(4-fluorobenzyl)-1H-pyrazol-3-yl]-N'-(2-phenylethyl)thiourea
CID 2206683

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 2206350) is 1-[(4-chlorophenyl)methyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea is Fc1c(F)c(F)c(Cn2ccc(NC(=S)NCc3ccc(Cl)cc3)n2)c(F)c1F.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is FYTJQUUBHYEGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF5N4S/c19-10-3-1-9(2-4-10)7-25-18(29)26-12-5-6-28(27-12)8-11-13(20)15(22)17(24)16(23)14(11)21/h1-6H,7-8H2,(H2,25,26,27,29).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
1-[(4-chlorophenyl)methyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 446.83 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 2206350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).