ethyl N-(2-acetyl-3-hydroxybut-2-enylidene)-N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate

C16H19N3O3S — CID 135545650

IUPACethyl N-(2-acetyl-3-hydroxybut-2-enylidene)-N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
SMILESCCSC(N=CC(C(C)=O)=C(C)O)=NN=Cc1ccccc1O
InChIInChI=1S/C16H19N3O3S/c1-4-23-16(17-10-14(11(2)20)12(3)21)19-18-9-13-7-5-6-8-15(13)22/h5-10,20,22H,4H2,1-3H3
InChIKeyZJEWZOBGRYZWIV-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.33
Rot. Bonds5

About ethyl N-(2-acetyl-3-hydroxybut-2-enylidene)-N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate

ethyl N-(2-acetyl-3-hydroxybut-2-enylidene)-N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 135545650) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl N-(2-acetyl-3-hydroxybut-2-enylidene)-N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Nameethyl N-(2-acetyl-3-hydroxybut-2-enylidene)-N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
PubChem CID135545650
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Nameethyl N-(2-acetyl-3-hydroxybut-2-enylidene)-N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
SMILESCCSC(N=CC(C(C)=O)=C(C)O)=NN=Cc1ccccc1O
InChIInChI=1S/C16H19N3O3S/c1-4-23-16(17-10-14(11(2)20)12(3)21)19-18-9-13-7-5-6-8-15(13)22/h5-10,20,22H,4H2,1-3H3
InChIKeyZJEWZOBGRYZWIV-UHFFFAOYSA-N
XLogP3.33
TPSA94.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl N'-(2-hydroxybenzylidene)hydrazonothiocarbamate
CID 135459013
3-[[(E)-(6-keto-3-methyl-cyclohexa-2,4-dien-1-ylidene)methyl]amino]-2-propyl-isothiourea
CID 135512342
(1E,N'E)-propyl N'-2-hydroxybenzylidenecarbamohydrazonothioate
CID 135512346
(1E,N'E)-butyl N'-2-hydroxy-5-methylbenzylidenecarbamohydrazonothioate
CID 135512349
2-ethyl-3-[[(E)-(6-keto-3-methyl-cyclohexa-2,4-dien-1-ylidene)methyl]amino]isothiourea
CID 135512350
2-Hydroxybenzaldehyde (4-oxo-4,5-dihydro-1,3-thiazol-2-yl)hydrazone
CID 135403953
2-[(2-Hydroxy-benzylidene)-hydrazono]-thiazolidin-4-one
CID 135419502
2-ethyl-3-[(E)-(2-hydroxyphenyl)methyleneamino]isothiourea
CID 135699567
2-((2-Hydroxybenzylidene)amino)-6H-1,3,4-thiadiazin-5-OL
CID 135788563
2-[(E)-{[(Z)-[Amino(methylsulfanyl)methylidene]amino]imino}methyl]phenol
CID 135804448
3-[(E)-(2-hydroxyphenyl)methyleneamino]-2-(p-tolylmethyl)isothiourea
CID 136224397
2-[(E)-2-[2-[(E)-(2-hydroxyphenyl)methyleneamino]ethyldisulfanyl]ethyliminomethyl]phenol
CID 354345

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-acetyl-3-hydroxybut-2-enylidene)-N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of ethyl N-(2-acetyl-3-hydroxybut-2-enylidene)-N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate (CID 135545650) is ethyl N-(2-acetyl-3-hydroxybut-2-enylidene)-N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for ethyl N-(2-acetyl-3-hydroxybut-2-enylidene)-N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for ethyl N-(2-acetyl-3-hydroxybut-2-enylidene)-N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate is CCSC(N=CC(C(C)=O)=C(C)O)=NN=Cc1ccccc1O.
What is the InChIKey of ethyl N-(2-acetyl-3-hydroxybut-2-enylidene)-N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is ZJEWZOBGRYZWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-4-23-16(17-10-14(11(2)20)12(3)21)19-18-9-13-7-5-6-8-15(13)22/h5-10,20,22H,4H2,1-3H3.
What are the key properties of ethyl N-(2-acetyl-3-hydroxybut-2-enylidene)-N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate?
ethyl N-(2-acetyl-3-hydroxybut-2-enylidene)-N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 333.41 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-acetyl-3-hydroxybut-2-enylidene)-N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 135545650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).