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

C14H19N5O3S — CID 98518100

IUPACethyl (2E,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-methoxyphenyl)hydrazinylidene]butanoate
SMILESCCOC(=O)C(=N/Nc1ccccc1OC)/C(C)=N\NC(N)=S
InChIInChI=1S/C14H19N5O3S/c1-4-22-13(20)12(9(2)16-19-14(15)23)18-17-10-7-5-6-8-11(10)21-3/h5-8,17H,4H2,1-3H3,(H3,15,19,23)/b16-9-,18-12+
InChIKeyISGQSKKETVMDNQ-YHGCOBMBSA-N
MW337.41 g/mol
LogP1.24
Rot. Bonds7

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

ethyl (2E,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-methoxyphenyl)hydrazinylidene]butanoate (PubChem CID 98518100) has the molecular formula C14H19N5O3S and a molecular weight of 337.41 g/mol. Its IUPAC name is ethyl (2E,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-methoxyphenyl)hydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl (2E,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-methoxyphenyl)hydrazinylidene]butanoate
PubChem CID98518100
Molecular FormulaC14H19N5O3S
Molecular Weight337.41 g/mol
Exact Mass337.12
IUPAC Nameethyl (2E,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-methoxyphenyl)hydrazinylidene]butanoate
SMILESCCOC(=O)C(=N/Nc1ccccc1OC)/C(C)=N\NC(N)=S
InChIInChI=1S/C14H19N5O3S/c1-4-22-13(20)12(9(2)16-19-14(15)23)18-17-10-7-5-6-8-11(10)21-3/h5-8,17H,4H2,1-3H3,(H3,15,19,23)/b16-9-,18-12+
InChIKeyISGQSKKETVMDNQ-YHGCOBMBSA-N
XLogP1.24
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate
CID 6413874
ethyl 2-[(2-methoxyphenyl)hydrazinylidene]propanoate
CID 85436397
ethyl 3-(carbamothioylhydrazinylidene)-2-[(3,4-dimethylphenyl)hydrazinylidene]butanoate
CID 6812829
ethyl (2E)-2-hydroxyimino-3-(2-methoxyanilino)-3-oxopropanoate
CID 6416707
2-methoxy-N-(pentan-3-ylideneamino)aniline
CID 154461263
ethyl (2Z)-2-[(2-hydroxy-5-methylphenyl)hydrazinylidene]-3-methyliminobutanoate
CID 135461713
ethyl (2Z,3E)-3-(carbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate
CID 134915436
ethyl 2,3-dimethoxy-3-(2-methoxyphenyl)prop-2-enoate
CID 142698387
ethyl (2Z,3E)-3-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate
CID 135819821
ethyl (2Z)-2-[(3-bromo-2-methylphenyl)hydrazinylidene]propanoate
CID 87613195
N'-(2-methoxyphenyl)propanedithioamide
CID 86107307

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-methoxyphenyl)hydrazinylidene]butanoate?
The IUPAC name of ethyl (2E,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-methoxyphenyl)hydrazinylidene]butanoate (CID 98518100) is ethyl (2E,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-methoxyphenyl)hydrazinylidene]butanoate.
What is the SMILES notation for ethyl (2E,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-methoxyphenyl)hydrazinylidene]butanoate?
The canonical SMILES for ethyl (2E,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-methoxyphenyl)hydrazinylidene]butanoate is CCOC(=O)C(=N/Nc1ccccc1OC)/C(C)=N\NC(N)=S.
What is the InChIKey of ethyl (2E,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-methoxyphenyl)hydrazinylidene]butanoate?
The InChIKey is ISGQSKKETVMDNQ-YHGCOBMBSA-N. The full InChI is InChI=1S/C14H19N5O3S/c1-4-22-13(20)12(9(2)16-19-14(15)23)18-17-10-7-5-6-8-11(10)21-3/h5-8,17H,4H2,1-3H3,(H3,15,19,23)/b16-9-,18-12+.
What are the key properties of ethyl (2E,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-methoxyphenyl)hydrazinylidene]butanoate?
ethyl (2E,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-methoxyphenyl)hydrazinylidene]butanoate has a molecular weight of 337.41 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-methoxyphenyl)hydrazinylidene]butanoate is sourced from PubChem (CID 98518100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).