ethyl (2E)-2-(carbamothioylhydrazinylidene)propanoate

C6H11N3O2S — CID 5380439

IUPACethyl (2E)-2-(carbamothioylhydrazinylidene)propanoate
SMILESCCOC(=O)/C(C)=N/NC(N)=S
InChIInChI=1S/C6H11N3O2S/c1-3-11-5(10)4(2)8-9-6(7)12/h3H2,1-2H3,(H3,7,9,12)/b8-4+
InChIKeyOUNHTCAKLIJWQW-XBXARRHUSA-N
MW189.24 g/mol
LogP-0.24
Rot. Bonds3

About ethyl (2E)-2-(carbamothioylhydrazinylidene)propanoate

ethyl (2E)-2-(carbamothioylhydrazinylidene)propanoate (PubChem CID 5380439) has the molecular formula C6H11N3O2S and a molecular weight of 189.24 g/mol. Its IUPAC name is ethyl (2E)-2-(carbamothioylhydrazinylidene)propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(carbamothioylhydrazinylidene)propanoate
PubChem CID5380439
Molecular FormulaC6H11N3O2S
Molecular Weight189.24 g/mol
Exact Mass189.06
IUPAC Nameethyl (2E)-2-(carbamothioylhydrazinylidene)propanoate
SMILESCCOC(=O)/C(C)=N/NC(N)=S
InChIInChI=1S/C6H11N3O2S/c1-3-11-5(10)4(2)8-9-6(7)12/h3H2,1-2H3,(H3,7,9,12)/b8-4+
InChIKeyOUNHTCAKLIJWQW-XBXARRHUSA-N
XLogP-0.24
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.24
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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Related Compounds

Ethyl 3-[(aminocarbothioyl)hydrazono]-2-methylbutanoate
CID 5385000
Acetoacetic acid, ethyl ester, 3-(thiosemicarbazone)
CID 5354100
Diethyl 2-(2-Carbamothioylhydrazono)Succinate
CID 5941217
Ethyl pyruvatethiosemicarbazone
CID 2739067
ethyl (2Z)-2-(carbamothioylhydrazinylidene)propanoate
CID 5370559
Ethyl 2-(carbamoylhydrazono)propanoate
CID 247973
Ethyl 3-(2-carbamothioylhydrazinylidene)butanoate
CID 3006112
Ethyl 3-(carbamothioylhydrazinylidene)-2-methylbutanoate
CID 3818185
Propanoic acid, 2-[(aminothioxomethyl)hydrazono]-, methyl ester
CID 3576311
methyl (3E)-3-(carbamothioylhydrazinylidene)butanoate
CID 9661852
Acetic anhydride thiosemicarbazone
CID 129743959
Ethyl 3-(carbamothioylhydrazinylidene)-4,4,4-trifluorobutanoate
CID 4563985

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(carbamothioylhydrazinylidene)propanoate?
The IUPAC name of ethyl (2E)-2-(carbamothioylhydrazinylidene)propanoate (CID 5380439) is ethyl (2E)-2-(carbamothioylhydrazinylidene)propanoate.
What is the SMILES notation for ethyl (2E)-2-(carbamothioylhydrazinylidene)propanoate?
The canonical SMILES for ethyl (2E)-2-(carbamothioylhydrazinylidene)propanoate is CCOC(=O)/C(C)=N/NC(N)=S.
What is the InChIKey of ethyl (2E)-2-(carbamothioylhydrazinylidene)propanoate?
The InChIKey is OUNHTCAKLIJWQW-XBXARRHUSA-N. The full InChI is InChI=1S/C6H11N3O2S/c1-3-11-5(10)4(2)8-9-6(7)12/h3H2,1-2H3,(H3,7,9,12)/b8-4+.
What are the key properties of ethyl (2E)-2-(carbamothioylhydrazinylidene)propanoate?
ethyl (2E)-2-(carbamothioylhydrazinylidene)propanoate has a molecular weight of 189.24 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(carbamothioylhydrazinylidene)propanoate is sourced from PubChem (CID 5380439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).