diethyl 2-(carbamothioylhydrazinylidene)butanedioate

C9H15N3O4S — CID 2788137

IUPACdiethyl 2-(carbamothioylhydrazinylidene)butanedioate
SMILESCCOC(=O)CC(=NNC(N)=S)C(=O)OCC
InChIInChI=1S/C9H15N3O4S/c1-3-15-7(13)5-6(8(14)16-4-2)11-12-9(10)17/h3-5H2,1-2H3,(H3,10,12,17)
InChIKeyQWEMJMPOIAUIFA-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.31
Rot. Bonds6

About diethyl 2-(carbamothioylhydrazinylidene)butanedioate

diethyl 2-(carbamothioylhydrazinylidene)butanedioate (PubChem CID 2788137) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is diethyl 2-(carbamothioylhydrazinylidene)butanedioate.

Molecular Properties

Compound Namediethyl 2-(carbamothioylhydrazinylidene)butanedioate
PubChem CID2788137
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Namediethyl 2-(carbamothioylhydrazinylidene)butanedioate
SMILESCCOC(=O)CC(=NNC(N)=S)C(=O)OCC
InChIInChI=1S/C9H15N3O4S/c1-3-15-7(13)5-6(8(14)16-4-2)11-12-9(10)17/h3-5H2,1-2H3,(H3,10,12,17)
InChIKeyQWEMJMPOIAUIFA-UHFFFAOYSA-N
XLogP-0.31
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
Pyruvic acid, ethyl ester, 2-(thiosemicarbazone)
CID 5380439
Ethyl pyruvatethiosemicarbazone
CID 2739067
ethyl (2Z)-2-(carbamothioylhydrazinylidene)propanoate
CID 5370559
Ethyl 3-(2-carbamothioylhydrazinylidene)butanoate
CID 3006112
Ethyl 3-(carbamothioylhydrazinylidene)-2-methylbutanoate
CID 3818185
methyl (3E)-3-(carbamothioylhydrazinylidene)butanoate
CID 9661852
Acetoacetic acid, thiosemicarbazone
CID 5359573
ethyl (3Z)-3-(carbamothioylhydrazinylidene)-2-methylbutanoate
CID 5931168
{[2-Oxooxolan-3-ylidene]amino}thiourea
CID 45490185

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(carbamothioylhydrazinylidene)butanedioate?
The IUPAC name of diethyl 2-(carbamothioylhydrazinylidene)butanedioate (CID 2788137) is diethyl 2-(carbamothioylhydrazinylidene)butanedioate.
What is the SMILES notation for diethyl 2-(carbamothioylhydrazinylidene)butanedioate?
The canonical SMILES for diethyl 2-(carbamothioylhydrazinylidene)butanedioate is CCOC(=O)CC(=NNC(N)=S)C(=O)OCC.
What is the InChIKey of diethyl 2-(carbamothioylhydrazinylidene)butanedioate?
The InChIKey is QWEMJMPOIAUIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-3-15-7(13)5-6(8(14)16-4-2)11-12-9(10)17/h3-5H2,1-2H3,(H3,10,12,17).
What are the key properties of diethyl 2-(carbamothioylhydrazinylidene)butanedioate?
diethyl 2-(carbamothioylhydrazinylidene)butanedioate has a molecular weight of 261.30 g/mol, XLogP of -0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(carbamothioylhydrazinylidene)butanedioate is sourced from PubChem (CID 2788137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).