(Z)-4-amino-2-ethyliminopent-3-enoyl isothiocyanate

C8H11N3OS — CID 131997617

IUPAC(Z)-4-amino-2-ethyliminopent-3-enoyl isothiocyanate
SMILESCC/N=C(/C=C(/C)N)C(=O)N=C=S
InChIInChI=1S/C8H11N3OS/c1-3-10-7(4-6(2)9)8(12)11-5-13/h4H,3,9H2,1-2H3/b6-4-,10-7-
InChIKeyWGJYDXFCONQSJC-KFUKRSJGSA-N
MW197.26 g/mol
LogP0.94
Rot. Bonds3

About (Z)-4-amino-2-ethyliminopent-3-enoyl isothiocyanate

(Z)-4-amino-2-ethyliminopent-3-enoyl isothiocyanate (PubChem CID 131997617) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is (Z)-4-amino-2-ethyliminopent-3-enoyl isothiocyanate.

Molecular Properties

Compound Name(Z)-4-amino-2-ethyliminopent-3-enoyl isothiocyanate
PubChem CID131997617
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name(Z)-4-amino-2-ethyliminopent-3-enoyl isothiocyanate
SMILESCC/N=C(/C=C(/C)N)C(=O)N=C=S
InChIInChI=1S/C8H11N3OS/c1-3-10-7(4-6(2)9)8(12)11-5-13/h4H,3,9H2,1-2H3/b6-4-,10-7-
InChIKeyWGJYDXFCONQSJC-KFUKRSJGSA-N
XLogP0.94
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-2-ethylimino-3-fluoropent-3-enoyl isothiocyanate
CID 163522360
(Z)-4-amino-N,N-dimethyl-2-methyliminopent-3-enamide
CID 118972787
4-Amino-2-ethyliminopent-3-enamide
CID 145380521
4-Amino-2-methyliminopent-3-enamide
CID 147756320
4-Amino-2-ethyliminopent-3-enoyl isothiocyanate
CID 147993778
(4-Amino-1-isothiocyanato-1-oxopent-3-en-2-ylidene)-ethylazanium
CID 147993779
N-[(Z)-4-aminopent-3-en-2-ylidene]-2-cyanoacetamide
CID 164531568
(Z)-4-amino-2-ethylimino-N-methylpent-3-enamide
CID 164587902
N-[(Z)-4-amino-2-ethyliminopent-3-enoyl]methanimidothioate
CID 172292560
4-Amino-2-pentan-2-yliminopent-3-enoyl isothiocyanate
CID 173839677
(Z)-2-[(Z)-prop-1-enyl]iminohex-3-enamide
CID 144197859
(Z)-4-amino-2-ethylimino-N-methanethioylpent-3-enamide
CID 172292561

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-2-ethyliminopent-3-enoyl isothiocyanate?
The IUPAC name of (Z)-4-amino-2-ethyliminopent-3-enoyl isothiocyanate (CID 131997617) is (Z)-4-amino-2-ethyliminopent-3-enoyl isothiocyanate.
What is the SMILES notation for (Z)-4-amino-2-ethyliminopent-3-enoyl isothiocyanate?
The canonical SMILES for (Z)-4-amino-2-ethyliminopent-3-enoyl isothiocyanate is CC/N=C(/C=C(/C)N)C(=O)N=C=S.
What is the InChIKey of (Z)-4-amino-2-ethyliminopent-3-enoyl isothiocyanate?
The InChIKey is WGJYDXFCONQSJC-KFUKRSJGSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-3-10-7(4-6(2)9)8(12)11-5-13/h4H,3,9H2,1-2H3/b6-4-,10-7-.
What are the key properties of (Z)-4-amino-2-ethyliminopent-3-enoyl isothiocyanate?
(Z)-4-amino-2-ethyliminopent-3-enoyl isothiocyanate has a molecular weight of 197.26 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-2-ethyliminopent-3-enoyl isothiocyanate is sourced from PubChem (CID 131997617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).