ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dimethylphenyl)hydrazinylidene]butanoate

C15H21N5O2S — CID 98518090

IUPACethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dimethylphenyl)hydrazinylidene]butanoate
SMILESCCOC(=O)C(=N\Nc1ccc(C)cc1C)/C(C)=N/NC(N)=S
InChIInChI=1S/C15H21N5O2S/c1-5-22-14(21)13(11(4)17-20-15(16)23)19-18-12-7-6-9(2)8-10(12)3/h6-8,18H,5H2,1-4H3,(H3,16,20,23)/b17-11+,19-13-
InChIKeyHCUAELPTSAHIDO-NJKWAXQJSA-N
MW335.43 g/mol
LogP1.84
Rot. Bonds6

About ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dimethylphenyl)hydrazinylidene]butanoate

ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dimethylphenyl)hydrazinylidene]butanoate (PubChem CID 98518090) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dimethylphenyl)hydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dimethylphenyl)hydrazinylidene]butanoate
PubChem CID98518090
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Nameethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dimethylphenyl)hydrazinylidene]butanoate
SMILESCCOC(=O)C(=N\Nc1ccc(C)cc1C)/C(C)=N/NC(N)=S
InChIInChI=1S/C15H21N5O2S/c1-5-22-14(21)13(11(4)17-20-15(16)23)19-18-12-7-6-9(2)8-10(12)3/h6-8,18H,5H2,1-4H3,(H3,16,20,23)/b17-11+,19-13-
InChIKeyHCUAELPTSAHIDO-NJKWAXQJSA-N
XLogP1.84
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dimethylphenyl)hydrazinylidene]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate
CID 6413876
ethyl 3-(carbamothioylhydrazinylidene)-2-[(3,4-dimethylphenyl)hydrazinylidene]butanoate
CID 6812829
ethyl (2E,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-methoxyphenyl)hydrazinylidene]butanoate
CID 98518100
ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate
CID 98518108
ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate
CID 6413874
ethyl (2Z)-2-[(2-hydroxy-5-methylphenyl)hydrazinylidene]-3-methyliminobutanoate
CID 135461713
ethyl (2Z)-2-[(2-fluoro-5-methylphenyl)hydrazinylidene]propanoate
CID 87824390
ethyl (2Z)-2-(carbamothioylhydrazinylidene)-2-triethylsilylacetate
CID 102400167
ethyl (2E)-2-[(2,3,4,5-tetramethylphenyl)hydrazinylidene]propanoate
CID 18735268
ethyl 3-[[2-(2,4-dimethylanilino)acetyl]hydrazinylidene]butanoate
CID 3978310
ethyl (2E)-2-[[2-chloro-4-[3-chloro-4-[(2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]propanoate
CID 177479961
ethyl (2Z)-3-(2-chlorofuran-3-yl)-2-[(2-fluoro-4-methylphenyl)hydrazinylidene]-3-oxopropanoate
CID 177048424

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dimethylphenyl)hydrazinylidene]butanoate?
The IUPAC name of ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dimethylphenyl)hydrazinylidene]butanoate (CID 98518090) is ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dimethylphenyl)hydrazinylidene]butanoate.
What is the SMILES notation for ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dimethylphenyl)hydrazinylidene]butanoate?
The canonical SMILES for ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dimethylphenyl)hydrazinylidene]butanoate is CCOC(=O)C(=N\Nc1ccc(C)cc1C)/C(C)=N/NC(N)=S.
What is the InChIKey of ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dimethylphenyl)hydrazinylidene]butanoate?
The InChIKey is HCUAELPTSAHIDO-NJKWAXQJSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-5-22-14(21)13(11(4)17-20-15(16)23)19-18-12-7-6-9(2)8-10(12)3/h6-8,18H,5H2,1-4H3,(H3,16,20,23)/b17-11+,19-13-.
What are the key properties of ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dimethylphenyl)hydrazinylidene]butanoate?
ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dimethylphenyl)hydrazinylidene]butanoate has a molecular weight of 335.43 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dimethylphenyl)hydrazinylidene]butanoate is sourced from PubChem (CID 98518090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).