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

C16H12Cl2F4N2S — CID 3773281

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea
SMILESFc1c(CNC(=S)NCc2ccc(Cl)cc2Cl)cccc1C(F)(F)F
InChIInChI=1S/C16H12Cl2F4N2S/c17-11-5-4-9(13(18)6-11)7-23-15(25)24-8-10-2-1-3-12(14(10)19)16(20,21)22/h1-6H,7-8H2,(H2,23,24,25)
InChIKeyFRPJSKKEYFWZBE-UHFFFAOYSA-N
MW411.25 g/mol
LogP5.32
Rot. Bonds4

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

1-[(2,4-dichlorophenyl)methyl]-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 3773281) has the molecular formula C16H12Cl2F4N2S and a molecular weight of 411.25 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID3773281
Molecular FormulaC16H12Cl2F4N2S
Molecular Weight411.25 g/mol
Exact Mass410.00
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea
SMILESFc1c(CNC(=S)NCc2ccc(Cl)cc2Cl)cccc1C(F)(F)F
InChIInChI=1S/C16H12Cl2F4N2S/c17-11-5-4-9(13(18)6-11)7-23-15(25)24-8-10-2-1-3-12(14(10)19)16(20,21)22/h1-6H,7-8H2,(H2,23,24,25)
InChIKeyFRPJSKKEYFWZBE-UHFFFAOYSA-N
XLogP5.32
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.25
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3574054
1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19649602
1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3823326
2-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
CID 162625143
(2,4-dichlorophenyl)methylthiourea;hydrochloride
CID 46736571
1-(4-butyl-2-methylphenyl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea
CID 3772234
1-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 3799200
N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2,2-diphenylacetamide
CID 46762705
5-chloro-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 43385725
1-[(2,3-difluorophenyl)methyl]-3-(2-nitrosoethyl)thiourea
CID 142092209
1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649583
1-[(2,4-dichlorophenyl)methyl]-3-(2-fluorophenyl)urea
CID 47103647

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea (CID 3773281) is 1-[(2,4-dichlorophenyl)methyl]-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea is Fc1c(CNC(=S)NCc2ccc(Cl)cc2Cl)cccc1C(F)(F)F.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is FRPJSKKEYFWZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F4N2S/c17-11-5-4-9(13(18)6-11)7-23-15(25)24-8-10-2-1-3-12(14(10)19)16(20,21)22/h1-6H,7-8H2,(H2,23,24,25).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea?
1-[(2,4-dichlorophenyl)methyl]-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 411.25 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 3773281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).