ethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate

C15H21N3O2S — CID 5088683

IUPACethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate
SMILESCCOC(=O)C(CC)C(C)=NNC(=S)Nc1ccccc1
InChIInChI=1S/C15H21N3O2S/c1-4-13(14(19)20-5-2)11(3)17-18-15(21)16-12-9-7-6-8-10-12/h6-10,13H,4-5H2,1-3H3,(H2,16,18,21)
InChIKeyNZMGLBWJIUICQF-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.94
Rot. Bonds6

About ethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate

ethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate (PubChem CID 5088683) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is ethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate
PubChem CID5088683
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Nameethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate
SMILESCCOC(=O)C(CC)C(C)=NNC(=S)Nc1ccccc1
InChIInChI=1S/C15H21N3O2S/c1-4-13(14(19)20-5-2)11(3)17-18-15(21)16-12-9-7-6-8-10-12/h6-10,13H,4-5H2,1-3H3,(H2,16,18,21)
InChIKeyNZMGLBWJIUICQF-UHFFFAOYSA-N
XLogP2.94
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (3Z)-3-[[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinylidene]-2-ethylbutanoate
CID 6275505
ethyl (2S,3Z)-2-ethyl-3-(methoxycarbonylhydrazinylidene)butanoate
CID 7278066
ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
CID 40557497
ethyl (2S)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate
CID 7104050
ethyl (3Z)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate
CID 6054754
1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 54406918
ethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate
CID 129460363
ethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate
CID 7375400
ethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate
CID 2858115
1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
CID 14325233
ethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate
CID 98075591
diethyl 2-acetyl-3-[N-(benzenecarbonothioylamino)-C-methylcarbonimidoyl]butanedioate
CID 171138434

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate?
The IUPAC name of ethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate (CID 5088683) is ethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate.
What is the SMILES notation for ethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate?
The canonical SMILES for ethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate is CCOC(=O)C(CC)C(C)=NNC(=S)Nc1ccccc1.
What is the InChIKey of ethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate?
The InChIKey is NZMGLBWJIUICQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-4-13(14(19)20-5-2)11(3)17-18-15(21)16-12-9-7-6-8-10-12/h6-10,13H,4-5H2,1-3H3,(H2,16,18,21).
What are the key properties of ethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate?
ethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate has a molecular weight of 307.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate is sourced from PubChem (CID 5088683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).