(E)-3-(4-aminophenyl)-N-(2-prop-2-enylsulfanylethyl)prop-2-enamide

C14H18N2OS — CID 106427363

IUPAC(E)-3-(4-aminophenyl)-N-(2-prop-2-enylsulfanylethyl)prop-2-enamide
SMILESC=CCSCCNC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C14H18N2OS/c1-2-10-18-11-9-16-14(17)8-5-12-3-6-13(15)7-4-12/h2-8H,1,9-11,15H2,(H,16,17)/b8-5+
InChIKeyZJFKHCDMOWVRNJ-VMPITWQZSA-N
MW262.38 g/mol
LogP2.32
Rot. Bonds7

About (E)-3-(4-aminophenyl)-N-(2-prop-2-enylsulfanylethyl)prop-2-enamide

(E)-3-(4-aminophenyl)-N-(2-prop-2-enylsulfanylethyl)prop-2-enamide (PubChem CID 106427363) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-(2-prop-2-enylsulfanylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-N-(2-prop-2-enylsulfanylethyl)prop-2-enamide
PubChem CID106427363
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name(E)-3-(4-aminophenyl)-N-(2-prop-2-enylsulfanylethyl)prop-2-enamide
SMILESC=CCSCCNC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C14H18N2OS/c1-2-10-18-11-9-16-14(17)8-5-12-3-6-13(15)7-4-12/h2-8H,1,9-11,15H2,(H,16,17)/b8-5+
InChIKeyZJFKHCDMOWVRNJ-VMPITWQZSA-N
XLogP2.32
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide
CID 113290885
(E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide
CID 115342781
(E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 115344348
2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid
CID 115430395
(E)-3-(4-aminophenyl)-N-[2-(methylsulfamoyl)ethyl]prop-2-enamide
CID 106336595
methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate
CID 115343650
(E)-3-(4-aminophenyl)prop-2-enehydrazide
CID 79006134
(E)-N-but-3-enyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 113466047
(E)-3-(4-aminophenyl)-N-[2-(3-methylphenyl)ethyl]prop-2-enamide
CID 115343949
(E)-3-(4-aminophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide
CID 115344367
(E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide
CID 59531443
(E)-3-(4-aminophenyl)-N-(2,2-dimethylbutyl)prop-2-enamide
CID 103461593

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-(2-prop-2-enylsulfanylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-aminophenyl)-N-(2-prop-2-enylsulfanylethyl)prop-2-enamide (CID 106427363) is (E)-3-(4-aminophenyl)-N-(2-prop-2-enylsulfanylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-aminophenyl)-N-(2-prop-2-enylsulfanylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-aminophenyl)-N-(2-prop-2-enylsulfanylethyl)prop-2-enamide is C=CCSCCNC(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-N-(2-prop-2-enylsulfanylethyl)prop-2-enamide?
The InChIKey is ZJFKHCDMOWVRNJ-VMPITWQZSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-2-10-18-11-9-16-14(17)8-5-12-3-6-13(15)7-4-12/h2-8H,1,9-11,15H2,(H,16,17)/b8-5+.
What are the key properties of (E)-3-(4-aminophenyl)-N-(2-prop-2-enylsulfanylethyl)prop-2-enamide?
(E)-3-(4-aminophenyl)-N-(2-prop-2-enylsulfanylethyl)prop-2-enamide has a molecular weight of 262.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-N-(2-prop-2-enylsulfanylethyl)prop-2-enamide is sourced from PubChem (CID 106427363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).