ethyl 2-(carbamothioylhydrazinylidene)butanoate

C7H13N3O2S — CID 71418264

IUPACethyl 2-(carbamothioylhydrazinylidene)butanoate
SMILESCCOC(=O)C(CC)=NNC(N)=S
InChIInChI=1S/C7H13N3O2S/c1-3-5(6(11)12-4-2)9-10-7(8)13/h3-4H2,1-2H3,(H3,8,10,13)
InChIKeyMEGPWJZFFZSYLJ-UHFFFAOYSA-N
MW203.27 g/mol
LogP0.15
Rot. Bonds4

About ethyl 2-(carbamothioylhydrazinylidene)butanoate

ethyl 2-(carbamothioylhydrazinylidene)butanoate (PubChem CID 71418264) has the molecular formula C7H13N3O2S and a molecular weight of 203.27 g/mol. Its IUPAC name is ethyl 2-(carbamothioylhydrazinylidene)butanoate.

Molecular Properties

Compound Nameethyl 2-(carbamothioylhydrazinylidene)butanoate
PubChem CID71418264
Molecular FormulaC7H13N3O2S
Molecular Weight203.27 g/mol
Exact Mass203.07
IUPAC Nameethyl 2-(carbamothioylhydrazinylidene)butanoate
SMILESCCOC(=O)C(CC)=NNC(N)=S
InChIInChI=1S/C7H13N3O2S/c1-3-5(6(11)12-4-2)9-10-7(8)13/h3-4H2,1-2H3,(H3,8,10,13)
InChIKeyMEGPWJZFFZSYLJ-UHFFFAOYSA-N
XLogP0.15
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 50.15
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 2-(carbamothioylhydrazinylidene)butanoate?
The IUPAC name of ethyl 2-(carbamothioylhydrazinylidene)butanoate (CID 71418264) is ethyl 2-(carbamothioylhydrazinylidene)butanoate.
What is the SMILES notation for ethyl 2-(carbamothioylhydrazinylidene)butanoate?
The canonical SMILES for ethyl 2-(carbamothioylhydrazinylidene)butanoate is CCOC(=O)C(CC)=NNC(N)=S.
What is the InChIKey of ethyl 2-(carbamothioylhydrazinylidene)butanoate?
The InChIKey is MEGPWJZFFZSYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2S/c1-3-5(6(11)12-4-2)9-10-7(8)13/h3-4H2,1-2H3,(H3,8,10,13).
What are the key properties of ethyl 2-(carbamothioylhydrazinylidene)butanoate?
ethyl 2-(carbamothioylhydrazinylidene)butanoate has a molecular weight of 203.27 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(carbamothioylhydrazinylidene)butanoate is sourced from PubChem (CID 71418264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).