(E)-4-ethenyl-6-(2-oxopropylimino)hex-4-en-3-one;[(2E)-3-(methylcarbamothioyl)penta-2,4-dienylidene]-(2-oxopropyl)azanium

C21H30N3O3S+ — CID 143480807

IUPAC(E)-4-ethenyl-6-(2-oxopropylimino)hex-4-en-3-one;[(2E)-3-(methylcarbamothioyl)penta-2,4-dienylidene]-(2-oxopropyl)azanium
SMILESC=C/C(=C\C=N\CC(C)=O)C(=O)CC.C=C/C(=C\C=[NH+]\CC(C)=O)C(=S)NC
InChIInChI=1S/C11H15NO2.C10H14N2OS/c1-4-10(11(14)5-2)6-7-12-8-9(3)13;1-4-9(10(14)11-3)5-6-12-7-8(2)13/h4,6-7H,1,5,8H2,2-3H3;4-6H,1,7H2,2-3H3,(H,11,14)/p+1/b10-6+,12-7+;9-5+,12-6+
InChIKeyWHYREQAQXZFEJS-RDDZLRESSA-O
MW404.56 g/mol
LogP1.12
Rot. Bonds11

About (E)-4-ethenyl-6-(2-oxopropylimino)hex-4-en-3-one;[(2E)-3-(methylcarbamothioyl)penta-2,4-dienylidene]-(2-oxopropyl)azanium

(E)-4-ethenyl-6-(2-oxopropylimino)hex-4-en-3-one;[(2E)-3-(methylcarbamothioyl)penta-2,4-dienylidene]-(2-oxopropyl)azanium (PubChem CID 143480807) has the molecular formula C21H30N3O3S+ and a molecular weight of 404.56 g/mol. Its IUPAC name is (E)-4-ethenyl-6-(2-oxopropylimino)hex-4-en-3-one;[(2E)-3-(methylcarbamothioyl)penta-2,4-dienylidene]-(2-oxopropyl)azanium.

Molecular Properties

Compound Name(E)-4-ethenyl-6-(2-oxopropylimino)hex-4-en-3-one;[(2E)-3-(methylcarbamothioyl)penta-2,4-dienylidene]-(2-oxopropyl)azanium
PubChem CID143480807
Molecular FormulaC21H30N3O3S+
Molecular Weight404.56 g/mol
Exact Mass404.20
IUPAC Name(E)-4-ethenyl-6-(2-oxopropylimino)hex-4-en-3-one;[(2E)-3-(methylcarbamothioyl)penta-2,4-dienylidene]-(2-oxopropyl)azanium
SMILESC=C/C(=C\C=N\CC(C)=O)C(=O)CC.C=C/C(=C\C=[NH+]\CC(C)=O)C(=S)NC
InChIInChI=1S/C11H15NO2.C10H14N2OS/c1-4-10(11(14)5-2)6-7-12-8-9(3)13;1-4-9(10(14)11-3)5-6-12-7-8(2)13/h4,6-7H,1,5,8H2,2-3H3;4-6H,1,7H2,2-3H3,(H,11,14)/p+1/b10-6+,12-7+;9-5+,12-6+
InChIKeyWHYREQAQXZFEJS-RDDZLRESSA-O
XLogP1.12
TPSA89.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2E)-3-[(E)-2-ethenyl-4-(2-oxopropylazaniumylidene)but-2-enoyl]oxycarbonylpenta-2,4-dienylidene]-(2-oxopropyl)azanium
CID 145339205
(E)-3-ethenyl-5-ethyliminopent-3-en-2-one
CID 89374290
(4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine
CID 143337723
1-[[(E)-3-ethenyl-4-methylhex-2-enylidene]amino]propan-2-one
CID 143480873
1-[[(2E)-2-(methylamino)penta-2,4-dienylidene]amino]propan-2-one
CID 143480821
[(2E)-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium
CID 143480865
4-sulfanylidenehex-5-en-3-one
CID 123185791
[(2Z)-3-amino-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium
CID 143480823
(2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid
CID 166647606
(4E)-4-methylnona-4,8-dien-3-one
CID 20501818
(2E,4E)-5-cyclohexyl-2-ethenylhepta-2,4-dienamide
CID 130460991
heptane-2,4,5-trione
CID 19107182

Frequently Asked Questions

What is the IUPAC name of (E)-4-ethenyl-6-(2-oxopropylimino)hex-4-en-3-one;[(2E)-3-(methylcarbamothioyl)penta-2,4-dienylidene]-(2-oxopropyl)azanium?
The IUPAC name of (E)-4-ethenyl-6-(2-oxopropylimino)hex-4-en-3-one;[(2E)-3-(methylcarbamothioyl)penta-2,4-dienylidene]-(2-oxopropyl)azanium (CID 143480807) is (E)-4-ethenyl-6-(2-oxopropylimino)hex-4-en-3-one;[(2E)-3-(methylcarbamothioyl)penta-2,4-dienylidene]-(2-oxopropyl)azanium.
What is the SMILES notation for (E)-4-ethenyl-6-(2-oxopropylimino)hex-4-en-3-one;[(2E)-3-(methylcarbamothioyl)penta-2,4-dienylidene]-(2-oxopropyl)azanium?
The canonical SMILES for (E)-4-ethenyl-6-(2-oxopropylimino)hex-4-en-3-one;[(2E)-3-(methylcarbamothioyl)penta-2,4-dienylidene]-(2-oxopropyl)azanium is C=C/C(=C\C=N\CC(C)=O)C(=O)CC.C=C/C(=C\C=[NH+]\CC(C)=O)C(=S)NC.
What is the InChIKey of (E)-4-ethenyl-6-(2-oxopropylimino)hex-4-en-3-one;[(2E)-3-(methylcarbamothioyl)penta-2,4-dienylidene]-(2-oxopropyl)azanium?
The InChIKey is WHYREQAQXZFEJS-RDDZLRESSA-O. The full InChI is InChI=1S/C11H15NO2.C10H14N2OS/c1-4-10(11(14)5-2)6-7-12-8-9(3)13;1-4-9(10(14)11-3)5-6-12-7-8(2)13/h4,6-7H,1,5,8H2,2-3H3;4-6H,1,7H2,2-3H3,(H,11,14)/p+1/b10-6+,12-7+;9-5+,12-6+.
What are the key properties of (E)-4-ethenyl-6-(2-oxopropylimino)hex-4-en-3-one;[(2E)-3-(methylcarbamothioyl)penta-2,4-dienylidene]-(2-oxopropyl)azanium?
(E)-4-ethenyl-6-(2-oxopropylimino)hex-4-en-3-one;[(2E)-3-(methylcarbamothioyl)penta-2,4-dienylidene]-(2-oxopropyl)azanium has a molecular weight of 404.56 g/mol, XLogP of 1.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethenyl-6-(2-oxopropylimino)hex-4-en-3-one;[(2E)-3-(methylcarbamothioyl)penta-2,4-dienylidene]-(2-oxopropyl)azanium is sourced from PubChem (CID 143480807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).