propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)butanoate

C8H15N3O2S — CID 46949094

IUPACpropan-2-yl (3E)-3-(carbamothioylhydrazinylidene)butanoate
SMILESC/C(CC(=O)OC(C)C)=N\NC(N)=S
InChIInChI=1S/C8H15N3O2S/c1-5(2)13-7(12)4-6(3)10-11-8(9)14/h5H,4H2,1-3H3,(H3,9,11,14)/b10-6+
InChIKeyHANGULZXJKURHJ-UXBLZVDNSA-N
MW217.29 g/mol
LogP0.54
Rot. Bonds4

About propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)butanoate

propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)butanoate (PubChem CID 46949094) has the molecular formula C8H15N3O2S and a molecular weight of 217.29 g/mol. Its IUPAC name is propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)butanoate.

Molecular Properties

Compound Namepropan-2-yl (3E)-3-(carbamothioylhydrazinylidene)butanoate
PubChem CID46949094
Molecular FormulaC8H15N3O2S
Molecular Weight217.29 g/mol
Exact Mass217.09
IUPAC Namepropan-2-yl (3E)-3-(carbamothioylhydrazinylidene)butanoate
SMILESC/C(CC(=O)OC(C)C)=N\NC(N)=S
InChIInChI=1S/C8H15N3O2S/c1-5(2)13-7(12)4-6(3)10-11-8(9)14/h5H,4H2,1-3H3,(H3,9,11,14)/b10-6+
InChIKeyHANGULZXJKURHJ-UXBLZVDNSA-N
XLogP0.54
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.54
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)butanoate?
The IUPAC name of propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)butanoate (CID 46949094) is propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)butanoate.
What is the SMILES notation for propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)butanoate?
The canonical SMILES for propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)butanoate is C/C(CC(=O)OC(C)C)=N\NC(N)=S.
What is the InChIKey of propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)butanoate?
The InChIKey is HANGULZXJKURHJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H15N3O2S/c1-5(2)13-7(12)4-6(3)10-11-8(9)14/h5H,4H2,1-3H3,(H3,9,11,14)/b10-6+.
What are the key properties of propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)butanoate?
propan-2-yl (3E)-3-(carbamothioylhydrazinylidene)butanoate has a molecular weight of 217.29 g/mol, XLogP of 0.54, 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)butanoate is sourced from PubChem (CID 46949094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).