2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate

C22H22ClF3N2O2S — CID 91329723

IUPAC2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)OCCSCCC)cc1)C(F)(F)F
InChIInChI=1S/C22H22ClF3N2O2S/c1-2-12-31-13-11-30-21(29)16-9-7-15(8-10-16)19(14-20(27)22(24,25)26)28-18-6-4-3-5-17(18)23/h3-10,27H,2,11-14H2,1H3/b27-20-,28-19+
InChIKeyGUJVJJBLXNARME-SJHBVPTOSA-N
MW470.94 g/mol
LogP6.73
Rot. Bonds10

About 2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate

2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate (PubChem CID 91329723) has the molecular formula C22H22ClF3N2O2S and a molecular weight of 470.94 g/mol. Its IUPAC name is 2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate.

Molecular Properties

Compound Name2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
PubChem CID91329723
Molecular FormulaC22H22ClF3N2O2S
Molecular Weight470.94 g/mol
Exact Mass470.10
IUPAC Name2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)OCCSCCC)cc1)C(F)(F)F
InChIInChI=1S/C22H22ClF3N2O2S/c1-2-12-31-13-11-30-21(29)16-9-7-15(8-10-16)19(14-20(27)22(24,25)26)28-18-6-4-3-5-17(18)23/h3-10,27H,2,11-14H2,1H3/b27-20-,28-19+
InChIKeyGUJVJJBLXNARME-SJHBVPTOSA-N
XLogP6.73
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.94
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
CID 91278625
(4-pyrazol-1-ylphenyl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
CID 90787425
methyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate
CID 91287966
[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 91155529
2-propylsulfanylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
CID 68656079
2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate
CID 59632479
2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate
CID 162582694
1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine
CID 90859879
2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate
CID 131860391
tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 91411372
furan-2-ylmethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate
CID 59632872
methyl 2-[3-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-3-yl]-5-ethylphenyl]acetate
CID 90842389

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate?
The IUPAC name of 2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate (CID 91329723) is 2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate.
What is the SMILES notation for 2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate?
The canonical SMILES for 2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate is [H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)OCCSCCC)cc1)C(F)(F)F.
What is the InChIKey of 2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate?
The InChIKey is GUJVJJBLXNARME-SJHBVPTOSA-N. The full InChI is InChI=1S/C22H22ClF3N2O2S/c1-2-12-31-13-11-30-21(29)16-9-7-15(8-10-16)19(14-20(27)22(24,25)26)28-18-6-4-3-5-17(18)23/h3-10,27H,2,11-14H2,1H3/b27-20-,28-19+.
What are the key properties of 2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate?
2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate has a molecular weight of 470.94 g/mol, XLogP of 6.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate is sourced from PubChem (CID 91329723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).