ethyl 2-carbamohydrazonoylsulfanylpropanoate

C6H13N3O2S — CID 77061062

IUPACethyl 2-carbamohydrazonoylsulfanylpropanoate
SMILESCCOC(=O)C(C)SC(N)=NN
InChIInChI=1S/C6H13N3O2S/c1-3-11-5(10)4(2)12-6(7)9-8/h4H,3,8H2,1-2H3,(H2,7,9)
InChIKeyHMFITKLDSSCRTA-UHFFFAOYSA-N
MW191.26 g/mol
LogP-0.14
Rot. Bonds3

About ethyl 2-carbamohydrazonoylsulfanylpropanoate

ethyl 2-carbamohydrazonoylsulfanylpropanoate (PubChem CID 77061062) has the molecular formula C6H13N3O2S and a molecular weight of 191.26 g/mol. Its IUPAC name is ethyl 2-carbamohydrazonoylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-carbamohydrazonoylsulfanylpropanoate
PubChem CID77061062
Molecular FormulaC6H13N3O2S
Molecular Weight191.26 g/mol
Exact Mass191.07
IUPAC Nameethyl 2-carbamohydrazonoylsulfanylpropanoate
SMILESCCOC(=O)C(C)SC(N)=NN
InChIInChI=1S/C6H13N3O2S/c1-3-11-5(10)4(2)12-6(7)9-8/h4H,3,8H2,1-2H3,(H2,7,9)
InChIKeyHMFITKLDSSCRTA-UHFFFAOYSA-N
XLogP-0.14
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-methylpropanoylsulfanyl)propanoate
CID 122588373
ethyl 2-methoxycarbonylsulfanylpropanoate
CID 122588539
ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
CID 11506966
propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 167689890
octadecyl 2-ethoxycarbothioylsulfanylpropanoate
CID 154612071
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
diethyl 2-methylpropanedioate;zirconium
CID 174876844
ethyl 2-phenoxycarbothioylsulfanylpropanoate
CID 132530371
ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylpropanoate
CID 173425725
[(2R)-1-ethoxy-1-oxopropan-2-yl]azanium
CID 6932860
ethyl 2-hydroxypropanoate;sulfane
CID 162209332
ethyl 2-bromo-2-hydroxyacetate
CID 57173380

Frequently Asked Questions

What is the IUPAC name of ethyl 2-carbamohydrazonoylsulfanylpropanoate?
The IUPAC name of ethyl 2-carbamohydrazonoylsulfanylpropanoate (CID 77061062) is ethyl 2-carbamohydrazonoylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-carbamohydrazonoylsulfanylpropanoate?
The canonical SMILES for ethyl 2-carbamohydrazonoylsulfanylpropanoate is CCOC(=O)C(C)SC(N)=NN.
What is the InChIKey of ethyl 2-carbamohydrazonoylsulfanylpropanoate?
The InChIKey is HMFITKLDSSCRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2S/c1-3-11-5(10)4(2)12-6(7)9-8/h4H,3,8H2,1-2H3,(H2,7,9).
What are the key properties of ethyl 2-carbamohydrazonoylsulfanylpropanoate?
ethyl 2-carbamohydrazonoylsulfanylpropanoate has a molecular weight of 191.26 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-carbamohydrazonoylsulfanylpropanoate is sourced from PubChem (CID 77061062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).