3-(4-methylphenyl)sulfanyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]propanamide

C20H22N2O2S — CID 126126523

IUPAC3-(4-methylphenyl)sulfanyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]propanamide
SMILESC=CCOc1ccc(/C=N\NC(=O)CCSc2ccc(C)cc2)cc1
InChIInChI=1S/C20H22N2O2S/c1-3-13-24-18-8-6-17(7-9-18)15-21-22-20(23)12-14-25-19-10-4-16(2)5-11-19/h3-11,15H,1,12-14H2,2H3,(H,22,23)/b21-15-
InChIKeyVBEUOQOIYJXKCU-QNGOZBTKSA-N
MW354.48 g/mol
LogP4.19
Rot. Bonds9

About 3-(4-methylphenyl)sulfanyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]propanamide

3-(4-methylphenyl)sulfanyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]propanamide (PubChem CID 126126523) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]propanamide
PubChem CID126126523
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name3-(4-methylphenyl)sulfanyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]propanamide
SMILESC=CCOc1ccc(/C=N\NC(=O)CCSc2ccc(C)cc2)cc1
InChIInChI=1S/C20H22N2O2S/c1-3-13-24-18-8-6-17(7-9-18)15-21-22-20(23)12-14-25-19-10-4-16(2)5-11-19/h3-11,15H,1,12-14H2,2H3,(H,22,23)/b21-15-
InChIKeyVBEUOQOIYJXKCU-QNGOZBTKSA-N
XLogP4.19
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)sulfanyl-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanamide
CID 126122043
N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126135356
N-[(4-methylphenyl)methylideneamino]-3-phenylsulfanylpropanamide
CID 762054
3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethylideneamino)propanamide
CID 2531077
N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126137795
N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]hexadecanamide
CID 51061289
2-hydroxy-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 5333365
N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 6385994
2-(4-methylphenoxy)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 968437
N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 45054949
4-[(4-methylphenyl)methoxy]-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 51061114
3-(4-methylphenyl)sulfanyl-N-[(Z)-pyridin-2-ylmethylideneamino]propanamide
CID 126151317

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]propanamide (CID 126126523) is 3-(4-methylphenyl)sulfanyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]propanamide is C=CCOc1ccc(/C=N\NC(=O)CCSc2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]propanamide?
The InChIKey is VBEUOQOIYJXKCU-QNGOZBTKSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-3-13-24-18-8-6-17(7-9-18)15-21-22-20(23)12-14-25-19-10-4-16(2)5-11-19/h3-11,15H,1,12-14H2,2H3,(H,22,23)/b21-15-.
What are the key properties of 3-(4-methylphenyl)sulfanyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]propanamide?
3-(4-methylphenyl)sulfanyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]propanamide has a molecular weight of 354.48 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 126126523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).