ethanimidoyl 2,2,2-trifluoro-N-methylethanimidothioate

C5H7F3N2S — CID 162548151

IUPACethanimidoyl 2,2,2-trifluoro-N-methylethanimidothioate
SMILES[H]/N=C(\C)S/C(=N\C)C(F)(F)F
InChIInChI=1S/C5H7F3N2S/c1-3(9)11-4(10-2)5(6,7)8/h9H,1-2H3/b9-3+,10-4-
InChIKeyBZAZGGWNDDJIRF-DCFDNNIBSA-N
MW184.19 g/mol
LogP2.31
Rot. Bonds

About ethanimidoyl 2,2,2-trifluoro-N-methylethanimidothioate

ethanimidoyl 2,2,2-trifluoro-N-methylethanimidothioate (PubChem CID 162548151) has the molecular formula C5H7F3N2S and a molecular weight of 184.19 g/mol. Its IUPAC name is ethanimidoyl 2,2,2-trifluoro-N-methylethanimidothioate.

Molecular Properties

Compound Nameethanimidoyl 2,2,2-trifluoro-N-methylethanimidothioate
PubChem CID162548151
Molecular FormulaC5H7F3N2S
Molecular Weight184.19 g/mol
Exact Mass184.03
IUPAC Nameethanimidoyl 2,2,2-trifluoro-N-methylethanimidothioate
SMILES[H]/N=C(\C)S/C(=N\C)C(F)(F)F
InChIInChI=1S/C5H7F3N2S/c1-3(9)11-4(10-2)5(6,7)8/h9H,1-2H3/b9-3+,10-4-
InChIKeyBZAZGGWNDDJIRF-DCFDNNIBSA-N
XLogP2.31
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 2,2,2-trifluoro-N-methylethanimidothioate?
The IUPAC name of ethanimidoyl 2,2,2-trifluoro-N-methylethanimidothioate (CID 162548151) is ethanimidoyl 2,2,2-trifluoro-N-methylethanimidothioate.
What is the SMILES notation for ethanimidoyl 2,2,2-trifluoro-N-methylethanimidothioate?
The canonical SMILES for ethanimidoyl 2,2,2-trifluoro-N-methylethanimidothioate is [H]/N=C(\C)S/C(=N\C)C(F)(F)F.
What is the InChIKey of ethanimidoyl 2,2,2-trifluoro-N-methylethanimidothioate?
The InChIKey is BZAZGGWNDDJIRF-DCFDNNIBSA-N. The full InChI is InChI=1S/C5H7F3N2S/c1-3(9)11-4(10-2)5(6,7)8/h9H,1-2H3/b9-3+,10-4-.
What are the key properties of ethanimidoyl 2,2,2-trifluoro-N-methylethanimidothioate?
ethanimidoyl 2,2,2-trifluoro-N-methylethanimidothioate has a molecular weight of 184.19 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 2,2,2-trifluoro-N-methylethanimidothioate is sourced from PubChem (CID 162548151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).