ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate

C13H16N6O4S — CID 6413874

IUPACethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate
SMILESCCOC(=O)C(=N\Nc1ccccc1[N+](=O)[O-])/C(C)=N\NC(N)=S
InChIInChI=1S/C13H16N6O4S/c1-3-23-12(20)11(8(2)15-18-13(14)24)17-16-9-6-4-5-7-10(9)19(21)22/h4-7,16H,3H2,1-2H3,(H3,14,18,24)/b15-8-,17-11-
InChIKeyYSMFWADPTZZFEI-QTZOOJAOSA-N
MW352.38 g/mol
LogP1.13
Rot. Bonds7

About ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate

ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate (PubChem CID 6413874) has the molecular formula C13H16N6O4S and a molecular weight of 352.38 g/mol. Its IUPAC name is ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate
PubChem CID6413874
Molecular FormulaC13H16N6O4S
Molecular Weight352.38 g/mol
Exact Mass352.10
IUPAC Nameethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate
SMILESCCOC(=O)C(=N\Nc1ccccc1[N+](=O)[O-])/C(C)=N\NC(N)=S
InChIInChI=1S/C13H16N6O4S/c1-3-23-12(20)11(8(2)15-18-13(14)24)17-16-9-6-4-5-7-10(9)19(21)22/h4-7,16H,3H2,1-2H3,(H3,14,18,24)/b15-8-,17-11-
InChIKeyYSMFWADPTZZFEI-QTZOOJAOSA-N
XLogP1.13
TPSA144.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)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 (2E,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-methoxyphenyl)hydrazinylidene]butanoate
CID 98518100
ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate
CID 98518108
ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dimethylphenyl)hydrazinylidene]butanoate
CID 98518090
ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate
CID 6413876
diethyl (2E)-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate
CID 14964684
ethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate
CID 6516323
ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate
CID 129431843
diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate
CID 2739559
ethyl (2Z)-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 27276473
methyl N-(2-nitrophenyl)propanehydrazonate
CID 27210078
ethyl (2E)-2-(2-anilino-1,3-thiazol-4-yl)-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 6534008
ethyl 2-[(2-methoxyphenyl)hydrazinylidene]propanoate
CID 85436397

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate?
The IUPAC name of ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate (CID 6413874) is ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate.
What is the SMILES notation for ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate?
The canonical SMILES for ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate is CCOC(=O)C(=N\Nc1ccccc1[N+](=O)[O-])/C(C)=N\NC(N)=S.
What is the InChIKey of ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate?
The InChIKey is YSMFWADPTZZFEI-QTZOOJAOSA-N. The full InChI is InChI=1S/C13H16N6O4S/c1-3-23-12(20)11(8(2)15-18-13(14)24)17-16-9-6-4-5-7-10(9)19(21)22/h4-7,16H,3H2,1-2H3,(H3,14,18,24)/b15-8-,17-11-.
What are the key properties of ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate?
ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate has a molecular weight of 352.38 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate is sourced from PubChem (CID 6413874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).