4-amino-2-ethylimino-3-fluoropent-3-enoyl isothiocyanate

C8H10FN3OS — CID 163522360

IUPAC4-amino-2-ethylimino-3-fluoropent-3-enoyl isothiocyanate
SMILESCC/N=C(\C(=O)N=C=S)C(F)=C(C)N
InChIInChI=1S/C8H10FN3OS/c1-3-11-7(6(9)5(2)10)8(13)12-4-14/h3,10H2,1-2H3/b6-5?,11-7-
InChIKeyGPVIIYAGNIASLZ-KLRQZTHRSA-N
MW215.25 g/mol
LogP1.24
Rot. Bonds3

About 4-amino-2-ethylimino-3-fluoropent-3-enoyl isothiocyanate

4-amino-2-ethylimino-3-fluoropent-3-enoyl isothiocyanate (PubChem CID 163522360) has the molecular formula C8H10FN3OS and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-amino-2-ethylimino-3-fluoropent-3-enoyl isothiocyanate.

Molecular Properties

Compound Name4-amino-2-ethylimino-3-fluoropent-3-enoyl isothiocyanate
PubChem CID163522360
Molecular FormulaC8H10FN3OS
Molecular Weight215.25 g/mol
Exact Mass215.05
IUPAC Name4-amino-2-ethylimino-3-fluoropent-3-enoyl isothiocyanate
SMILESCC/N=C(\C(=O)N=C=S)C(F)=C(C)N
InChIInChI=1S/C8H10FN3OS/c1-3-11-7(6(9)5(2)10)8(13)12-4-14/h3,10H2,1-2H3/b6-5?,11-7-
InChIKeyGPVIIYAGNIASLZ-KLRQZTHRSA-N
XLogP1.24
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.24
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-ethylimino-3-fluoropent-3-enoyl isothiocyanate?
The IUPAC name of 4-amino-2-ethylimino-3-fluoropent-3-enoyl isothiocyanate (CID 163522360) is 4-amino-2-ethylimino-3-fluoropent-3-enoyl isothiocyanate.
What is the SMILES notation for 4-amino-2-ethylimino-3-fluoropent-3-enoyl isothiocyanate?
The canonical SMILES for 4-amino-2-ethylimino-3-fluoropent-3-enoyl isothiocyanate is CC/N=C(\C(=O)N=C=S)C(F)=C(C)N.
What is the InChIKey of 4-amino-2-ethylimino-3-fluoropent-3-enoyl isothiocyanate?
The InChIKey is GPVIIYAGNIASLZ-KLRQZTHRSA-N. The full InChI is InChI=1S/C8H10FN3OS/c1-3-11-7(6(9)5(2)10)8(13)12-4-14/h3,10H2,1-2H3/b6-5?,11-7-.
What are the key properties of 4-amino-2-ethylimino-3-fluoropent-3-enoyl isothiocyanate?
4-amino-2-ethylimino-3-fluoropent-3-enoyl isothiocyanate has a molecular weight of 215.25 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-ethylimino-3-fluoropent-3-enoyl isothiocyanate is sourced from PubChem (CID 163522360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).