(7,7,7-trifluoro-3-prop-1-enylhepta-1,3,5-trien-2-yl) N-ethylethanimidothioate

C14H18F3NS — CID 91235729

IUPAC(7,7,7-trifluoro-3-prop-1-enylhepta-1,3,5-trien-2-yl) N-ethylethanimidothioate
SMILESC=C(S/C(C)=N/CC)C(C=CC)=CC=CC(F)(F)F
InChIInChI=1S/C14H18F3NS/c1-5-8-13(9-7-10-14(15,16)17)11(3)19-12(4)18-6-2/h5,7-10H,3,6H2,1-2,4H3/b8-5?,10-7?,13-9?,18-12+
InChIKeyCKNTUEDNBUULAA-LWDCVRPJSA-N
MW289.37 g/mol
LogP5.29
Rot. Bonds5

About (7,7,7-trifluoro-3-prop-1-enylhepta-1,3,5-trien-2-yl) N-ethylethanimidothioate

(7,7,7-trifluoro-3-prop-1-enylhepta-1,3,5-trien-2-yl) N-ethylethanimidothioate (PubChem CID 91235729) has the molecular formula C14H18F3NS and a molecular weight of 289.37 g/mol. Its IUPAC name is (7,7,7-trifluoro-3-prop-1-enylhepta-1,3,5-trien-2-yl) N-ethylethanimidothioate.

Molecular Properties

Compound Name(7,7,7-trifluoro-3-prop-1-enylhepta-1,3,5-trien-2-yl) N-ethylethanimidothioate
PubChem CID91235729
Molecular FormulaC14H18F3NS
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name(7,7,7-trifluoro-3-prop-1-enylhepta-1,3,5-trien-2-yl) N-ethylethanimidothioate
SMILESC=C(S/C(C)=N/CC)C(C=CC)=CC=CC(F)(F)F
InChIInChI=1S/C14H18F3NS/c1-5-8-13(9-7-10-14(15,16)17)11(3)19-12(4)18-6-2/h5,7-10H,3,6H2,1-2,4H3/b8-5?,10-7?,13-9?,18-12+
InChIKeyCKNTUEDNBUULAA-LWDCVRPJSA-N
XLogP5.29
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.37
LogP ≤ 55.29
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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Related Compounds

methyl (2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trienimidothioate
CID 143563885
[(2E)-2-ethylidenehepta-4,6-dienyl] N-ethylethanimidothioate
CID 143082622

Frequently Asked Questions

What is the IUPAC name of (7,7,7-trifluoro-3-prop-1-enylhepta-1,3,5-trien-2-yl) N-ethylethanimidothioate?
The IUPAC name of (7,7,7-trifluoro-3-prop-1-enylhepta-1,3,5-trien-2-yl) N-ethylethanimidothioate (CID 91235729) is (7,7,7-trifluoro-3-prop-1-enylhepta-1,3,5-trien-2-yl) N-ethylethanimidothioate.
What is the SMILES notation for (7,7,7-trifluoro-3-prop-1-enylhepta-1,3,5-trien-2-yl) N-ethylethanimidothioate?
The canonical SMILES for (7,7,7-trifluoro-3-prop-1-enylhepta-1,3,5-trien-2-yl) N-ethylethanimidothioate is C=C(S/C(C)=N/CC)C(C=CC)=CC=CC(F)(F)F.
What is the InChIKey of (7,7,7-trifluoro-3-prop-1-enylhepta-1,3,5-trien-2-yl) N-ethylethanimidothioate?
The InChIKey is CKNTUEDNBUULAA-LWDCVRPJSA-N. The full InChI is InChI=1S/C14H18F3NS/c1-5-8-13(9-7-10-14(15,16)17)11(3)19-12(4)18-6-2/h5,7-10H,3,6H2,1-2,4H3/b8-5?,10-7?,13-9?,18-12+.
What are the key properties of (7,7,7-trifluoro-3-prop-1-enylhepta-1,3,5-trien-2-yl) N-ethylethanimidothioate?
(7,7,7-trifluoro-3-prop-1-enylhepta-1,3,5-trien-2-yl) N-ethylethanimidothioate has a molecular weight of 289.37 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7,7-trifluoro-3-prop-1-enylhepta-1,3,5-trien-2-yl) N-ethylethanimidothioate is sourced from PubChem (CID 91235729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).