ethanethial;(E)-3-(4-hydroxy-3-methoxyphenyl)-N',2-dimethylprop-2-enimidamide

C14H20N2O2S — CID 153334122

IUPACethanethial;(E)-3-(4-hydroxy-3-methoxyphenyl)-N',2-dimethylprop-2-enimidamide
SMILESC/N=C(N)/C(C)=C/c1ccc(O)c(OC)c1.CC=S
InChIInChI=1S/C12H16N2O2.C2H4S/c1-8(12(13)14-2)6-9-4-5-10(15)11(7-9)16-3;1-2-3/h4-7,15H,1-3H3,(H2,13,14);2H,1H3/b8-6+;
InChIKeyLZXVCUXWWBJDEO-WVLIHFOGSA-N
MW280.39 g/mol
LogP2.80
Rot. Bonds3

About ethanethial;(E)-3-(4-hydroxy-3-methoxyphenyl)-N',2-dimethylprop-2-enimidamide

ethanethial;(E)-3-(4-hydroxy-3-methoxyphenyl)-N',2-dimethylprop-2-enimidamide (PubChem CID 153334122) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is ethanethial;(E)-3-(4-hydroxy-3-methoxyphenyl)-N',2-dimethylprop-2-enimidamide.

Molecular Properties

Compound Nameethanethial;(E)-3-(4-hydroxy-3-methoxyphenyl)-N',2-dimethylprop-2-enimidamide
PubChem CID153334122
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Nameethanethial;(E)-3-(4-hydroxy-3-methoxyphenyl)-N',2-dimethylprop-2-enimidamide
SMILESC/N=C(N)/C(C)=C/c1ccc(O)c(OC)c1.CC=S
InChIInChI=1S/C12H16N2O2.C2H4S/c1-8(12(13)14-2)6-9-4-5-10(15)11(7-9)16-3;1-2-3/h4-7,15H,1-3H3,(H2,13,14);2H,1H3/b8-6+;
InChIKeyLZXVCUXWWBJDEO-WVLIHFOGSA-N
XLogP2.80
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide
CID 885262
4-[(1E,3E)-4-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-2-methoxyphenol
CID 87643823
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]guanidine
CID 135460252
2-hydroxyacetamide;2-methoxy-4-prop-1-enylphenol
CID 162206225
4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol
CID 11406193
4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyphenol
CID 10377070
2-[(E)-[(Z)-4-(4-hydroxy-3-methoxyphenyl)-3-phenylbut-3-en-2-ylidene]amino]guanidine
CID 136821385
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 165355248
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
CID 130345281
CID 130345281
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499

Frequently Asked Questions

What is the IUPAC name of ethanethial;(E)-3-(4-hydroxy-3-methoxyphenyl)-N',2-dimethylprop-2-enimidamide?
The IUPAC name of ethanethial;(E)-3-(4-hydroxy-3-methoxyphenyl)-N',2-dimethylprop-2-enimidamide (CID 153334122) is ethanethial;(E)-3-(4-hydroxy-3-methoxyphenyl)-N',2-dimethylprop-2-enimidamide.
What is the SMILES notation for ethanethial;(E)-3-(4-hydroxy-3-methoxyphenyl)-N',2-dimethylprop-2-enimidamide?
The canonical SMILES for ethanethial;(E)-3-(4-hydroxy-3-methoxyphenyl)-N',2-dimethylprop-2-enimidamide is C/N=C(N)/C(C)=C/c1ccc(O)c(OC)c1.CC=S.
What is the InChIKey of ethanethial;(E)-3-(4-hydroxy-3-methoxyphenyl)-N',2-dimethylprop-2-enimidamide?
The InChIKey is LZXVCUXWWBJDEO-WVLIHFOGSA-N. The full InChI is InChI=1S/C12H16N2O2.C2H4S/c1-8(12(13)14-2)6-9-4-5-10(15)11(7-9)16-3;1-2-3/h4-7,15H,1-3H3,(H2,13,14);2H,1H3/b8-6+;.
What are the key properties of ethanethial;(E)-3-(4-hydroxy-3-methoxyphenyl)-N',2-dimethylprop-2-enimidamide?
ethanethial;(E)-3-(4-hydroxy-3-methoxyphenyl)-N',2-dimethylprop-2-enimidamide has a molecular weight of 280.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanethial;(E)-3-(4-hydroxy-3-methoxyphenyl)-N',2-dimethylprop-2-enimidamide is sourced from PubChem (CID 153334122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).