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

C15H21N5O2S — CID 6812829

IUPACethyl 3-(carbamothioylhydrazinylidene)-2-[(3,4-dimethylphenyl)hydrazinylidene]butanoate
SMILESCCOC(=O)C(=NNc1ccc(C)c(C)c1)C(C)=NNC(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)10(3)8-12/h6-8,18H,5H2,1-4H3,(H3,16,20,23)
InChIKeyMNKKCNFKNKLHOE-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.84
Rot. Bonds6

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

ethyl 3-(carbamothioylhydrazinylidene)-2-[(3,4-dimethylphenyl)hydrazinylidene]butanoate (PubChem CID 6812829) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is ethyl 3-(carbamothioylhydrazinylidene)-2-[(3,4-dimethylphenyl)hydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl 3-(carbamothioylhydrazinylidene)-2-[(3,4-dimethylphenyl)hydrazinylidene]butanoate
PubChem CID6812829
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Nameethyl 3-(carbamothioylhydrazinylidene)-2-[(3,4-dimethylphenyl)hydrazinylidene]butanoate
SMILESCCOC(=O)C(=NNc1ccc(C)c(C)c1)C(C)=NNC(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)10(3)8-12/h6-8,18H,5H2,1-4H3,(H3,16,20,23)
InChIKeyMNKKCNFKNKLHOE-UHFFFAOYSA-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'}

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Related Compounds

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
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,3E)-3-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate
CID 135554220
ethyl (2Z)-2-[(2-hydroxy-5-methylphenyl)hydrazinylidene]-3-methyliminobutanoate
CID 135461713
ethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate
CID 6825854
ethyl (2Z)-2-(carbamothioylhydrazinylidene)-2-triethylsilylacetate
CID 102400167
(2Z)-2-[(3,4-dimethylphenyl)hydrazinylidene]-3-morpholin-4-yl-3-oxopropanethioamide
CID 6223223
(2E)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanamide
CID 95240425
ethyl (2E)-2-[(4-tert-butylphenyl)hydrazinylidene]propanoate
CID 5377178

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(carbamothioylhydrazinylidene)-2-[(3,4-dimethylphenyl)hydrazinylidene]butanoate?
The IUPAC name of ethyl 3-(carbamothioylhydrazinylidene)-2-[(3,4-dimethylphenyl)hydrazinylidene]butanoate (CID 6812829) is ethyl 3-(carbamothioylhydrazinylidene)-2-[(3,4-dimethylphenyl)hydrazinylidene]butanoate.
What is the SMILES notation for ethyl 3-(carbamothioylhydrazinylidene)-2-[(3,4-dimethylphenyl)hydrazinylidene]butanoate?
The canonical SMILES for ethyl 3-(carbamothioylhydrazinylidene)-2-[(3,4-dimethylphenyl)hydrazinylidene]butanoate is CCOC(=O)C(=NNc1ccc(C)c(C)c1)C(C)=NNC(N)=S.
What is the InChIKey of ethyl 3-(carbamothioylhydrazinylidene)-2-[(3,4-dimethylphenyl)hydrazinylidene]butanoate?
The InChIKey is MNKKCNFKNKLHOE-UHFFFAOYSA-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)10(3)8-12/h6-8,18H,5H2,1-4H3,(H3,16,20,23).
What are the key properties of ethyl 3-(carbamothioylhydrazinylidene)-2-[(3,4-dimethylphenyl)hydrazinylidene]butanoate?
ethyl 3-(carbamothioylhydrazinylidene)-2-[(3,4-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 3-(carbamothioylhydrazinylidene)-2-[(3,4-dimethylphenyl)hydrazinylidene]butanoate is sourced from PubChem (CID 6812829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).