propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate

C8H12F3N3O2S — CID 6010113

IUPACpropan-2-yl (3E)-3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate
SMILESCC(C)OC(=O)C/C(=N\NC(N)=S)C(F)(F)F
InChIInChI=1S/C8H12F3N3O2S/c1-4(2)16-6(15)3-5(8(9,10)11)13-14-7(12)17/h4H,3H2,1-2H3,(H3,12,14,17)/b13-5+
InChIKeyQTERFSBFOBPKNI-WLRTZDKTSA-N
MW271.26 g/mol
LogP1.08
Rot. Bonds4

About propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate

propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate (PubChem CID 6010113) has the molecular formula C8H12F3N3O2S and a molecular weight of 271.26 g/mol. Its IUPAC name is propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namepropan-2-yl (3E)-3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate
PubChem CID6010113
Molecular FormulaC8H12F3N3O2S
Molecular Weight271.26 g/mol
Exact Mass271.06
IUPAC Namepropan-2-yl (3E)-3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate
SMILESCC(C)OC(=O)C/C(=N\NC(N)=S)C(F)(F)F
InChIInChI=1S/C8H12F3N3O2S/c1-4(2)16-6(15)3-5(8(9,10)11)13-14-7(12)17/h4H,3H2,1-2H3,(H3,12,14,17)/b13-5+
InChIKeyQTERFSBFOBPKNI-WLRTZDKTSA-N
XLogP1.08
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.08
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 propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate?
The IUPAC name of propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate (CID 6010113) is propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate.
What is the SMILES notation for propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate?
The canonical SMILES for propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate is CC(C)OC(=O)C/C(=N\NC(N)=S)C(F)(F)F.
What is the InChIKey of propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate?
The InChIKey is QTERFSBFOBPKNI-WLRTZDKTSA-N. The full InChI is InChI=1S/C8H12F3N3O2S/c1-4(2)16-6(15)3-5(8(9,10)11)13-14-7(12)17/h4H,3H2,1-2H3,(H3,12,14,17)/b13-5+.
What are the key properties of propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate?
propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate has a molecular weight of 271.26 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 6010113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).