4-amino-2-ethyliminopent-3-enoyl isothiocyanate

C8H11N3OS — CID 147993778

IUPAC4-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-DLPYHVJQSA-N
MW197.26 g/mol
LogP0.94
Rot. Bonds3

About 4-amino-2-ethyliminopent-3-enoyl isothiocyanate

4-amino-2-ethyliminopent-3-enoyl isothiocyanate (PubChem CID 147993778) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 4-amino-2-ethyliminopent-3-enoyl isothiocyanate.

Molecular Properties

Compound Name4-amino-2-ethyliminopent-3-enoyl isothiocyanate
PubChem CID147993778
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name4-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-DLPYHVJQSA-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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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-ethyliminopent-3-enoyl isothiocyanate?
The IUPAC name of 4-amino-2-ethyliminopent-3-enoyl isothiocyanate (CID 147993778) is 4-amino-2-ethyliminopent-3-enoyl isothiocyanate.
What is the SMILES notation for 4-amino-2-ethyliminopent-3-enoyl isothiocyanate?
The canonical SMILES for 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 4-amino-2-ethyliminopent-3-enoyl isothiocyanate?
The InChIKey is WGJYDXFCONQSJC-DLPYHVJQSA-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 4-amino-2-ethyliminopent-3-enoyl isothiocyanate?
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 4-amino-2-ethyliminopent-3-enoyl isothiocyanate is sourced from PubChem (CID 147993778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).