[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(3,5-dichlorophenyl)carbamimidothioate

C22H16Cl3FN2S — CID 6163457

IUPAC[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(3,5-dichlorophenyl)carbamimidothioate
SMILESN/C(=N\c1cc(Cl)cc(Cl)c1)SCc1ccc(/C=C/c2c(F)cccc2Cl)cc1
InChIInChI=1S/C22H16Cl3FN2S/c23-16-10-17(24)12-18(11-16)28-22(27)29-13-15-6-4-14(5-7-15)8-9-19-20(25)2-1-3-21(19)26/h1-12H,13H2,(H2,27,28)/b9-8+
InChIKeyHELLJMCHMOVNDC-CMDGGOBGSA-N
MW465.81 g/mol
LogP7.84
Rot. Bonds5

About [4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(3,5-dichlorophenyl)carbamimidothioate

[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(3,5-dichlorophenyl)carbamimidothioate (PubChem CID 6163457) has the molecular formula C22H16Cl3FN2S and a molecular weight of 465.81 g/mol. Its IUPAC name is [4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(3,5-dichlorophenyl)carbamimidothioate.

Molecular Properties

Compound Name[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(3,5-dichlorophenyl)carbamimidothioate
PubChem CID6163457
Molecular FormulaC22H16Cl3FN2S
Molecular Weight465.81 g/mol
Exact Mass464.01
IUPAC Name[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(3,5-dichlorophenyl)carbamimidothioate
SMILESN/C(=N\c1cc(Cl)cc(Cl)c1)SCc1ccc(/C=C/c2c(F)cccc2Cl)cc1
InChIInChI=1S/C22H16Cl3FN2S/c23-16-10-17(24)12-18(11-16)28-22(27)29-13-15-6-4-14(5-7-15)8-9-19-20(25)2-1-3-21(19)26/h1-12H,13H2,(H2,27,28)/b9-8+
InChIKeyHELLJMCHMOVNDC-CMDGGOBGSA-N
XLogP7.84
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.81
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-fluoro-2-[(E)-2-phenylethenyl]benzene
CID 162694789
1-chloro-2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-3-fluorobenzene
CID 144958510
(2-chloro-6-fluorophenyl)methyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776419
(2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8775994
S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide
CID 142560569
benzyl N'-phenylcarbamimidothioate
CID 8774856
benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613857
(4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
CID 8775499
(2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate
CID 8776074
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
(2,6-dichlorophenyl)methyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776421
benzyl N'-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611608

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(3,5-dichlorophenyl)carbamimidothioate?
The IUPAC name of [4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(3,5-dichlorophenyl)carbamimidothioate (CID 6163457) is [4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(3,5-dichlorophenyl)carbamimidothioate.
What is the SMILES notation for [4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(3,5-dichlorophenyl)carbamimidothioate?
The canonical SMILES for [4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(3,5-dichlorophenyl)carbamimidothioate is N/C(=N\c1cc(Cl)cc(Cl)c1)SCc1ccc(/C=C/c2c(F)cccc2Cl)cc1.
What is the InChIKey of [4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(3,5-dichlorophenyl)carbamimidothioate?
The InChIKey is HELLJMCHMOVNDC-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H16Cl3FN2S/c23-16-10-17(24)12-18(11-16)28-22(27)29-13-15-6-4-14(5-7-15)8-9-19-20(25)2-1-3-21(19)26/h1-12H,13H2,(H2,27,28)/b9-8+.
What are the key properties of [4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(3,5-dichlorophenyl)carbamimidothioate?
[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(3,5-dichlorophenyl)carbamimidothioate has a molecular weight of 465.81 g/mol, XLogP of 7.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(3,5-dichlorophenyl)carbamimidothioate is sourced from PubChem (CID 6163457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).