methyl 2-(carbamothioylhydrazinylidene)propanoate

C5H9N3O2S — CID 3576311

IUPACmethyl 2-(carbamothioylhydrazinylidene)propanoate
SMILESCOC(=O)C(C)=NNC(N)=S
InChIInChI=1S/C5H9N3O2S/c1-3(4(9)10-2)7-8-5(6)11/h1-2H3,(H3,6,8,11)
InChIKeyCENGGYGYNRDQEE-UHFFFAOYSA-N
MW175.21 g/mol
LogP-0.63
Rot. Bonds2

About methyl 2-(carbamothioylhydrazinylidene)propanoate

methyl 2-(carbamothioylhydrazinylidene)propanoate (PubChem CID 3576311) has the molecular formula C5H9N3O2S and a molecular weight of 175.21 g/mol. Its IUPAC name is methyl 2-(carbamothioylhydrazinylidene)propanoate.

Molecular Properties

Compound Namemethyl 2-(carbamothioylhydrazinylidene)propanoate
PubChem CID3576311
Molecular FormulaC5H9N3O2S
Molecular Weight175.21 g/mol
Exact Mass175.04
IUPAC Namemethyl 2-(carbamothioylhydrazinylidene)propanoate
SMILESCOC(=O)C(C)=NNC(N)=S
InChIInChI=1S/C5H9N3O2S/c1-3(4(9)10-2)7-8-5(6)11/h1-2H3,(H3,6,8,11)
InChIKeyCENGGYGYNRDQEE-UHFFFAOYSA-N
XLogP-0.63
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-0.63
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 methyl 2-(carbamothioylhydrazinylidene)propanoate?
The IUPAC name of methyl 2-(carbamothioylhydrazinylidene)propanoate (CID 3576311) is methyl 2-(carbamothioylhydrazinylidene)propanoate.
What is the SMILES notation for methyl 2-(carbamothioylhydrazinylidene)propanoate?
The canonical SMILES for methyl 2-(carbamothioylhydrazinylidene)propanoate is COC(=O)C(C)=NNC(N)=S.
What is the InChIKey of methyl 2-(carbamothioylhydrazinylidene)propanoate?
The InChIKey is CENGGYGYNRDQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O2S/c1-3(4(9)10-2)7-8-5(6)11/h1-2H3,(H3,6,8,11).
What are the key properties of methyl 2-(carbamothioylhydrazinylidene)propanoate?
methyl 2-(carbamothioylhydrazinylidene)propanoate has a molecular weight of 175.21 g/mol, XLogP of -0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(carbamothioylhydrazinylidene)propanoate is sourced from PubChem (CID 3576311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).