ethyl 3-(carbamothioylhydrazinylidene)-2-methylbutanoate

C8H15N3O2S — CID 3818185

IUPACethyl 3-(carbamothioylhydrazinylidene)-2-methylbutanoate
SMILESCCOC(=O)C(C)C(C)=NNC(N)=S
InChIInChI=1S/C8H15N3O2S/c1-4-13-7(12)5(2)6(3)10-11-8(9)14/h5H,4H2,1-3H3,(H3,9,11,14)
InChIKeyIMPQYMOPTCHZIH-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.39
Rot. Bonds4

About ethyl 3-(carbamothioylhydrazinylidene)-2-methylbutanoate

ethyl 3-(carbamothioylhydrazinylidene)-2-methylbutanoate (PubChem CID 3818185) has the molecular formula C8H15N3O2S and a molecular weight of 217.29 g/mol. Its IUPAC name is ethyl 3-(carbamothioylhydrazinylidene)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-(carbamothioylhydrazinylidene)-2-methylbutanoate
PubChem CID3818185
Molecular FormulaC8H15N3O2S
Molecular Weight217.29 g/mol
Exact Mass217.09
IUPAC Nameethyl 3-(carbamothioylhydrazinylidene)-2-methylbutanoate
SMILESCCOC(=O)C(C)C(C)=NNC(N)=S
InChIInChI=1S/C8H15N3O2S/c1-4-13-7(12)5(2)6(3)10-11-8(9)14/h5H,4H2,1-3H3,(H3,9,11,14)
InChIKeyIMPQYMOPTCHZIH-UHFFFAOYSA-N
XLogP0.39
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 ≤ 50.39
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)-2-methylbutanoate?
The IUPAC name of ethyl 3-(carbamothioylhydrazinylidene)-2-methylbutanoate (CID 3818185) is ethyl 3-(carbamothioylhydrazinylidene)-2-methylbutanoate.
What is the SMILES notation for ethyl 3-(carbamothioylhydrazinylidene)-2-methylbutanoate?
The canonical SMILES for ethyl 3-(carbamothioylhydrazinylidene)-2-methylbutanoate is CCOC(=O)C(C)C(C)=NNC(N)=S.
What is the InChIKey of ethyl 3-(carbamothioylhydrazinylidene)-2-methylbutanoate?
The InChIKey is IMPQYMOPTCHZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2S/c1-4-13-7(12)5(2)6(3)10-11-8(9)14/h5H,4H2,1-3H3,(H3,9,11,14).
What are the key properties of ethyl 3-(carbamothioylhydrazinylidene)-2-methylbutanoate?
ethyl 3-(carbamothioylhydrazinylidene)-2-methylbutanoate has a molecular weight of 217.29 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(carbamothioylhydrazinylidene)-2-methylbutanoate is sourced from PubChem (CID 3818185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).