ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate

C13H17N5O2S — CID 98518108

IUPACethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate
SMILESCCOC(=O)C(=N\Nc1ccccc1)/C(C)=N/NC(N)=S
InChIInChI=1S/C13H17N5O2S/c1-3-20-12(19)11(9(2)15-18-13(14)21)17-16-10-7-5-4-6-8-10/h4-8,16H,3H2,1-2H3,(H3,14,18,21)/b15-9+,17-11-
InChIKeyMWWUZDSDENCAHF-OZFFNSMRSA-N
MW307.38 g/mol
LogP1.23
Rot. Bonds6

About ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate

ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate (PubChem CID 98518108) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate.

Molecular Properties

Compound Nameethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate
PubChem CID98518108
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Nameethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate
SMILESCCOC(=O)C(=N\Nc1ccccc1)/C(C)=N/NC(N)=S
InChIInChI=1S/C13H17N5O2S/c1-3-20-12(19)11(9(2)15-18-13(14)21)17-16-10-7-5-4-6-8-10/h4-8,16H,3H2,1-2H3,(H3,14,18,21)/b15-9+,17-11-
InChIKeyMWWUZDSDENCAHF-OZFFNSMRSA-N
XLogP1.23
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.23
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'}

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Related Compounds

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,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate
CID 6413874
ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate
CID 6413876
ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dimethylphenyl)hydrazinylidene]butanoate
CID 98518090
ethyl (2Z,3E)-3-(carbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate
CID 134915436
ethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate
CID 6516323
ethyl (2E)-3-phenyl-2-(phenylhydrazinylidene)propanoate
CID 11616153
ethyl (2E)-2-(4-methylphenyl)-2-(phenylhydrazinylidene)acetate
CID 159563587
(3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide
CID 5465204
ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate
CID 794239
ethyl 2-(phenylhydrazinylidene)-2-(2H-tetrazol-5-yl)acetate
CID 137187314

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate?
The IUPAC name of ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate (CID 98518108) is ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate.
What is the SMILES notation for ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate?
The canonical SMILES for ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate is CCOC(=O)C(=N\Nc1ccccc1)/C(C)=N/NC(N)=S.
What is the InChIKey of ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate?
The InChIKey is MWWUZDSDENCAHF-OZFFNSMRSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-3-20-12(19)11(9(2)15-18-13(14)21)17-16-10-7-5-4-6-8-10/h4-8,16H,3H2,1-2H3,(H3,14,18,21)/b15-9+,17-11-.
What are the key properties of ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate?
ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate has a molecular weight of 307.38 g/mol, XLogP of 1.23, 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-(phenylhydrazinylidene)butanoate is sourced from PubChem (CID 98518108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).