(4-fluorophenyl) (2Z)-2-ethyl-N-methylpenta-2,4-dienimidothioate

C14H16FNS — CID 144953638

IUPAC(4-fluorophenyl) (2Z)-2-ethyl-N-methylpenta-2,4-dienimidothioate
SMILESC=C/C=C(CC)\C(=N/C)Sc1ccc(F)cc1
InChIInChI=1S/C14H16FNS/c1-4-6-11(5-2)14(16-3)17-13-9-7-12(15)8-10-13/h4,6-10H,1,5H2,2-3H3/b11-6-,16-14+
InChIKeyYDSPPEZUTSHLAO-HKVQIXTNSA-N
MW249.35 g/mol
LogP4.47
Rot. Bonds4

About (4-fluorophenyl) (2Z)-2-ethyl-N-methylpenta-2,4-dienimidothioate

(4-fluorophenyl) (2Z)-2-ethyl-N-methylpenta-2,4-dienimidothioate (PubChem CID 144953638) has the molecular formula C14H16FNS and a molecular weight of 249.35 g/mol. Its IUPAC name is (4-fluorophenyl) (2Z)-2-ethyl-N-methylpenta-2,4-dienimidothioate.

Molecular Properties

Compound Name(4-fluorophenyl) (2Z)-2-ethyl-N-methylpenta-2,4-dienimidothioate
PubChem CID144953638
Molecular FormulaC14H16FNS
Molecular Weight249.35 g/mol
Exact Mass249.10
IUPAC Name(4-fluorophenyl) (2Z)-2-ethyl-N-methylpenta-2,4-dienimidothioate
SMILESC=C/C=C(CC)\C(=N/C)Sc1ccc(F)cc1
InChIInChI=1S/C14H16FNS/c1-4-6-11(5-2)14(16-3)17-13-9-7-12(15)8-10-13/h4,6-10H,1,5H2,2-3H3/b11-6-,16-14+
InChIKeyYDSPPEZUTSHLAO-HKVQIXTNSA-N
XLogP4.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) (2Z)-2-ethyl-N-methylpenta-2,4-dienimidothioate?
The IUPAC name of (4-fluorophenyl) (2Z)-2-ethyl-N-methylpenta-2,4-dienimidothioate (CID 144953638) is (4-fluorophenyl) (2Z)-2-ethyl-N-methylpenta-2,4-dienimidothioate.
What is the SMILES notation for (4-fluorophenyl) (2Z)-2-ethyl-N-methylpenta-2,4-dienimidothioate?
The canonical SMILES for (4-fluorophenyl) (2Z)-2-ethyl-N-methylpenta-2,4-dienimidothioate is C=C/C=C(CC)\C(=N/C)Sc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl) (2Z)-2-ethyl-N-methylpenta-2,4-dienimidothioate?
The InChIKey is YDSPPEZUTSHLAO-HKVQIXTNSA-N. The full InChI is InChI=1S/C14H16FNS/c1-4-6-11(5-2)14(16-3)17-13-9-7-12(15)8-10-13/h4,6-10H,1,5H2,2-3H3/b11-6-,16-14+.
What are the key properties of (4-fluorophenyl) (2Z)-2-ethyl-N-methylpenta-2,4-dienimidothioate?
(4-fluorophenyl) (2Z)-2-ethyl-N-methylpenta-2,4-dienimidothioate has a molecular weight of 249.35 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) (2Z)-2-ethyl-N-methylpenta-2,4-dienimidothioate is sourced from PubChem (CID 144953638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).