2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide

C19H22N2O2S — CID 3110478

IUPAC2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide
SMILESCCOc1ccc(C=NNC(=O)C(C)SCc2ccccc2)cc1
InChIInChI=1S/C19H22N2O2S/c1-3-23-18-11-9-16(10-12-18)13-20-21-19(22)15(2)24-14-17-7-5-4-6-8-17/h4-13,15H,3,14H2,1-2H3,(H,21,22)
InChIKeyPEHZLMGJMWKRGU-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.86
Rot. Bonds8

About 2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide

2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide (PubChem CID 3110478) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide
PubChem CID3110478
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide
SMILESCCOc1ccc(C=NNC(=O)C(C)SCc2ccccc2)cc1
InChIInChI=1S/C19H22N2O2S/c1-3-23-18-11-9-16(10-12-18)13-20-21-19(22)15(2)24-14-17-7-5-4-6-8-17/h4-13,15H,3,14H2,1-2H3,(H,21,22)
InChIKeyPEHZLMGJMWKRGU-UHFFFAOYSA-N
XLogP3.86
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide
CID 3110500
(2S)-2-benzylsulfanyl-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide
CID 7330099
2-benzylsulfanyl-N-[[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]propanamide
CID 3138976
2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 3110461
2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 3110453
methane;methyl N-[(E)-(4-ethoxyphenyl)methylideneamino]carbamate
CID 18532072
(4R)-4-(4-ethoxyphenyl)-4-hydroxy-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]butanamide
CID 96874114
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide
CID 110510860
N-[(Z)-(4-ethoxyphenyl)methylideneamino]octadecanamide
CID 98296453
N-[(4-hydroxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)propanamide
CID 4674531
(2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126134346
[4-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5007447

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide (CID 3110478) is 2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide is CCOc1ccc(C=NNC(=O)C(C)SCc2ccccc2)cc1.
What is the InChIKey of 2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide?
The InChIKey is PEHZLMGJMWKRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-3-23-18-11-9-16(10-12-18)13-20-21-19(22)15(2)24-14-17-7-5-4-6-8-17/h4-13,15H,3,14H2,1-2H3,(H,21,22).
What are the key properties of 2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide?
2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide has a molecular weight of 342.46 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 3110478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).