2-[(4-methylphenyl)methylsulfanyl]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide

C20H22N2O2S — CID 5025244

IUPAC2-[(4-methylphenyl)methylsulfanyl]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1cccc(C=NNC(=O)CSCc2ccc(C)cc2)c1
InChIInChI=1S/C20H22N2O2S/c1-3-11-24-19-6-4-5-18(12-19)13-21-22-20(23)15-25-14-17-9-7-16(2)8-10-17/h3-10,12-13H,1,11,14-15H2,2H3,(H,22,23)
InChIKeyQYSFPCKKWMSWCT-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.94
Rot. Bonds9

About 2-[(4-methylphenyl)methylsulfanyl]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide

2-[(4-methylphenyl)methylsulfanyl]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide (PubChem CID 5025244) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
PubChem CID5025244
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1cccc(C=NNC(=O)CSCc2ccc(C)cc2)c1
InChIInChI=1S/C20H22N2O2S/c1-3-11-24-19-6-4-5-18(12-19)13-21-22-20(23)15-25-14-17-9-7-16(2)8-10-17/h3-10,12-13H,1,11,14-15H2,2H3,(H,22,23)
InChIKeyQYSFPCKKWMSWCT-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
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

2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126144862
2-morpholin-4-yl-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 3110493
2-[(3-chlorophenyl)methylsulfanyl]-N-[(Z)-(3-methylphenyl)methylideneamino]acetamide
CID 95989152
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 126033452
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 4619189
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 28588222
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 92663638
2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 2261301
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 6178901
N-[(Z)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 137077993
N-[(3-chlorophenyl)methylideneamino]-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 3639982
2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 5029801

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide (CID 5025244) is 2-[(4-methylphenyl)methylsulfanyl]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide is C=CCOc1cccc(C=NNC(=O)CSCc2ccc(C)cc2)c1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The InChIKey is QYSFPCKKWMSWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-3-11-24-19-6-4-5-18(12-19)13-21-22-20(23)15-25-14-17-9-7-16(2)8-10-17/h3-10,12-13H,1,11,14-15H2,2H3,(H,22,23).
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
2-[(4-methylphenyl)methylsulfanyl]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide has a molecular weight of 354.48 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5025244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).