ethyl N-(3,3,3-trifluoroprop-1-en-2-yl)ethanimidothioate

C7H10F3NS — CID 145241360

IUPACethyl N-(3,3,3-trifluoroprop-1-en-2-yl)ethanimidothioate
SMILESC=C(/N=C(\C)SCC)C(F)(F)F
InChIInChI=1S/C7H10F3NS/c1-4-12-6(3)11-5(2)7(8,9)10/h2,4H2,1,3H3/b11-6+
InChIKeyFUVPRYJWGSUVBD-IZZDOVSWSA-N
MW197.22 g/mol
LogP3.23
Rot. Bonds2

About ethyl N-(3,3,3-trifluoroprop-1-en-2-yl)ethanimidothioate

ethyl N-(3,3,3-trifluoroprop-1-en-2-yl)ethanimidothioate (PubChem CID 145241360) has the molecular formula C7H10F3NS and a molecular weight of 197.22 g/mol. Its IUPAC name is ethyl N-(3,3,3-trifluoroprop-1-en-2-yl)ethanimidothioate.

Molecular Properties

Compound Nameethyl N-(3,3,3-trifluoroprop-1-en-2-yl)ethanimidothioate
PubChem CID145241360
Molecular FormulaC7H10F3NS
Molecular Weight197.22 g/mol
Exact Mass197.05
IUPAC Nameethyl N-(3,3,3-trifluoroprop-1-en-2-yl)ethanimidothioate
SMILESC=C(/N=C(\C)SCC)C(F)(F)F
InChIInChI=1S/C7H10F3NS/c1-4-12-6(3)11-5(2)7(8,9)10/h2,4H2,1,3H3/b11-6+
InChIKeyFUVPRYJWGSUVBD-IZZDOVSWSA-N
XLogP3.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 53.23
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'}

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Related Compounds

4-methyl-2-(trifluoromethyl)-6H-1,3-thiazine
CID 143430190
ethyl N-prop-1-en-2-ylethanimidothioate
CID 138528238

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3,3,3-trifluoroprop-1-en-2-yl)ethanimidothioate?
The IUPAC name of ethyl N-(3,3,3-trifluoroprop-1-en-2-yl)ethanimidothioate (CID 145241360) is ethyl N-(3,3,3-trifluoroprop-1-en-2-yl)ethanimidothioate.
What is the SMILES notation for ethyl N-(3,3,3-trifluoroprop-1-en-2-yl)ethanimidothioate?
The canonical SMILES for ethyl N-(3,3,3-trifluoroprop-1-en-2-yl)ethanimidothioate is C=C(/N=C(\C)SCC)C(F)(F)F.
What is the InChIKey of ethyl N-(3,3,3-trifluoroprop-1-en-2-yl)ethanimidothioate?
The InChIKey is FUVPRYJWGSUVBD-IZZDOVSWSA-N. The full InChI is InChI=1S/C7H10F3NS/c1-4-12-6(3)11-5(2)7(8,9)10/h2,4H2,1,3H3/b11-6+.
What are the key properties of ethyl N-(3,3,3-trifluoroprop-1-en-2-yl)ethanimidothioate?
ethyl N-(3,3,3-trifluoroprop-1-en-2-yl)ethanimidothioate has a molecular weight of 197.22 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3,3,3-trifluoroprop-1-en-2-yl)ethanimidothioate is sourced from PubChem (CID 145241360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).