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

C13H15Cl2N5O2S — CID 6413876

IUPACethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate
SMILESCCOC(=O)C(=N\Nc1ccc(Cl)cc1Cl)/C(C)=N\NC(N)=S
InChIInChI=1S/C13H15Cl2N5O2S/c1-3-22-12(21)11(7(2)17-20-13(16)23)19-18-10-5-4-8(14)6-9(10)15/h4-6,18H,3H2,1-2H3,(H3,16,20,23)/b17-7-,19-11-
InChIKeyBBBIFIYFCMQMRF-BVUGDJLUSA-N
MW376.27 g/mol
LogP2.53
Rot. Bonds6

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

ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate (PubChem CID 6413876) has the molecular formula C13H15Cl2N5O2S and a molecular weight of 376.27 g/mol. Its IUPAC name is ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate
PubChem CID6413876
Molecular FormulaC13H15Cl2N5O2S
Molecular Weight376.27 g/mol
Exact Mass375.03
IUPAC Nameethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate
SMILESCCOC(=O)C(=N\Nc1ccc(Cl)cc1Cl)/C(C)=N\NC(N)=S
InChIInChI=1S/C13H15Cl2N5O2S/c1-3-22-12(21)11(7(2)17-20-13(16)23)19-18-10-5-4-8(14)6-9(10)15/h4-6,18H,3H2,1-2H3,(H3,16,20,23)/b17-7-,19-11-
InChIKeyBBBIFIYFCMQMRF-BVUGDJLUSA-N
XLogP2.53
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate?
The IUPAC name of ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate (CID 6413876) is ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate.
What is the SMILES notation for ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate?
The canonical SMILES for ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate is CCOC(=O)C(=N\Nc1ccc(Cl)cc1Cl)/C(C)=N\NC(N)=S.
What is the InChIKey of ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate?
The InChIKey is BBBIFIYFCMQMRF-BVUGDJLUSA-N. The full InChI is InChI=1S/C13H15Cl2N5O2S/c1-3-22-12(21)11(7(2)17-20-13(16)23)19-18-10-5-4-8(14)6-9(10)15/h4-6,18H,3H2,1-2H3,(H3,16,20,23)/b17-7-,19-11-.
What are the key properties of ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate?
ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate has a molecular weight of 376.27 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate is sourced from PubChem (CID 6413876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).