[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] N,N-diethylcarbamodithioate

C11H17N3OS2 — CID 98598396

IUPAC[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)/C(C#N)=C(/C)N
InChIInChI=1S/C11H17N3OS2/c1-4-14(5-2)11(16)17-7-10(15)9(6-12)8(3)13/h4-5,7,13H2,1-3H3/b9-8-
InChIKeyPKSFDRNBDKREOS-HJWRWDBZSA-N
MW271.41 g/mol
LogP1.67
Rot. Bonds5

About [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] N,N-diethylcarbamodithioate

[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] N,N-diethylcarbamodithioate (PubChem CID 98598396) has the molecular formula C11H17N3OS2 and a molecular weight of 271.41 g/mol. Its IUPAC name is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] N,N-diethylcarbamodithioate
PubChem CID98598396
Molecular FormulaC11H17N3OS2
Molecular Weight271.41 g/mol
Exact Mass271.08
IUPAC Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)/C(C#N)=C(/C)N
InChIInChI=1S/C11H17N3OS2/c1-4-14(5-2)11(16)17-7-10(15)9(6-12)8(3)13/h4-5,7,13H2,1-3H3/b9-8-
InChIKeyPKSFDRNBDKREOS-HJWRWDBZSA-N
XLogP1.67
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanylphenyl]acetamide
CID 3505950
3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile
CID 4689014
3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]but-2-enenitrile
CID 3431158
(E)-3-amino-2-(2-pyridin-2-ylsulfanylacetyl)but-2-enenitrile
CID 16619641
(E)-3-amino-2-[2-(3,4-difluorophenyl)sulfanylacetyl]but-2-enenitrile
CID 18776643
2,2-dicyanoethenyl N,N-diethylcarbamodithioate
CID 13236873
(Z)-3-amino-2-[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile
CID 92800433
[2-(4-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2289708
S-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate
CID 122489157
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 7841465
(E)-2-cyano-3-propylsulfanyl-3-sulfanylprop-2-enamide
CID 6199656
ethyl 2-[2-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanyl-1,3-thiazol-4-yl]acetate
CID 2999955

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] N,N-diethylcarbamodithioate?
The IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] N,N-diethylcarbamodithioate (CID 98598396) is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)/C(C#N)=C(/C)N.
What is the InChIKey of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] N,N-diethylcarbamodithioate?
The InChIKey is PKSFDRNBDKREOS-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H17N3OS2/c1-4-14(5-2)11(16)17-7-10(15)9(6-12)8(3)13/h4-5,7,13H2,1-3H3/b9-8-.
What are the key properties of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] N,N-diethylcarbamodithioate?
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] N,N-diethylcarbamodithioate has a molecular weight of 271.41 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 98598396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).