ethyl 3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate

C7H10F3N3O2S — CID 4563985

IUPACethyl 3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(=NNC(N)=S)C(F)(F)F
InChIInChI=1S/C7H10F3N3O2S/c1-2-15-5(14)3-4(7(8,9)10)12-13-6(11)16/h2-3H2,1H3,(H3,11,13,16)
InChIKeyFAAOCAOFGTVZOF-UHFFFAOYSA-N
MW257.24 g/mol
LogP0.69
Rot. Bonds4

About ethyl 3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate

ethyl 3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate (PubChem CID 4563985) has the molecular formula C7H10F3N3O2S and a molecular weight of 257.24 g/mol. Its IUPAC name is ethyl 3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate
PubChem CID4563985
Molecular FormulaC7H10F3N3O2S
Molecular Weight257.24 g/mol
Exact Mass257.04
IUPAC Nameethyl 3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(=NNC(N)=S)C(F)(F)F
InChIInChI=1S/C7H10F3N3O2S/c1-2-15-5(14)3-4(7(8,9)10)12-13-6(11)16/h2-3H2,1H3,(H3,11,13,16)
InChIKeyFAAOCAOFGTVZOF-UHFFFAOYSA-N
XLogP0.69
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate (CID 4563985) is ethyl 3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate is CCOC(=O)CC(=NNC(N)=S)C(F)(F)F.
What is the InChIKey of ethyl 3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate?
The InChIKey is FAAOCAOFGTVZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O2S/c1-2-15-5(14)3-4(7(8,9)10)12-13-6(11)16/h2-3H2,1H3,(H3,11,13,16).
What are the key properties of ethyl 3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate?
ethyl 3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate has a molecular weight of 257.24 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 4563985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).