N-[1-cyano-4-(4-hydroxy-3,5-dimethoxyphenyl)buta-1,3-dienyl]ethanethioamide

C15H16N2O3S — CID 173160940

IUPACN-[1-cyano-4-(4-hydroxy-3,5-dimethoxyphenyl)buta-1,3-dienyl]ethanethioamide
SMILESCOc1cc(C=CC=C(C#N)NC(C)=S)cc(OC)c1O
InChIInChI=1S/C15H16N2O3S/c1-10(21)17-12(9-16)6-4-5-11-7-13(19-2)15(18)14(8-11)20-3/h4-8,18H,1-3H3,(H,17,21)
InChIKeyZFMGGZGAFBRPPX-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.77
Rot. Bonds5

About N-[1-cyano-4-(4-hydroxy-3,5-dimethoxyphenyl)buta-1,3-dienyl]ethanethioamide

N-[1-cyano-4-(4-hydroxy-3,5-dimethoxyphenyl)buta-1,3-dienyl]ethanethioamide (PubChem CID 173160940) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is N-[1-cyano-4-(4-hydroxy-3,5-dimethoxyphenyl)buta-1,3-dienyl]ethanethioamide.

Molecular Properties

Compound NameN-[1-cyano-4-(4-hydroxy-3,5-dimethoxyphenyl)buta-1,3-dienyl]ethanethioamide
PubChem CID173160940
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC NameN-[1-cyano-4-(4-hydroxy-3,5-dimethoxyphenyl)buta-1,3-dienyl]ethanethioamide
SMILESCOc1cc(C=CC=C(C#N)NC(C)=S)cc(OC)c1O
InChIInChI=1S/C15H16N2O3S/c1-10(21)17-12(9-16)6-4-5-11-7-13(19-2)15(18)14(8-11)20-3/h4-8,18H,1-3H3,(H,17,21)
InChIKeyZFMGGZGAFBRPPX-UHFFFAOYSA-N
XLogP2.77
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide
CID 135506539
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 169484546
(2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-(3-phenylpropyl)penta-2,4-dienamide
CID 10157333
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-ene-1,1-diol
CID 155216963
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-ene-1,1-diol
CID 57041223
(E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal
CID 14302930
2,6-dimethoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenol
CID 101267278
methyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate
CID 143111877
(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl]hex-5-en-2-one
CID 162694676
2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile
CID 10739616
1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
CID 68601857

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-4-(4-hydroxy-3,5-dimethoxyphenyl)buta-1,3-dienyl]ethanethioamide?
The IUPAC name of N-[1-cyano-4-(4-hydroxy-3,5-dimethoxyphenyl)buta-1,3-dienyl]ethanethioamide (CID 173160940) is N-[1-cyano-4-(4-hydroxy-3,5-dimethoxyphenyl)buta-1,3-dienyl]ethanethioamide.
What is the SMILES notation for N-[1-cyano-4-(4-hydroxy-3,5-dimethoxyphenyl)buta-1,3-dienyl]ethanethioamide?
The canonical SMILES for N-[1-cyano-4-(4-hydroxy-3,5-dimethoxyphenyl)buta-1,3-dienyl]ethanethioamide is COc1cc(C=CC=C(C#N)NC(C)=S)cc(OC)c1O.
What is the InChIKey of N-[1-cyano-4-(4-hydroxy-3,5-dimethoxyphenyl)buta-1,3-dienyl]ethanethioamide?
The InChIKey is ZFMGGZGAFBRPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10(21)17-12(9-16)6-4-5-11-7-13(19-2)15(18)14(8-11)20-3/h4-8,18H,1-3H3,(H,17,21).
What are the key properties of N-[1-cyano-4-(4-hydroxy-3,5-dimethoxyphenyl)buta-1,3-dienyl]ethanethioamide?
N-[1-cyano-4-(4-hydroxy-3,5-dimethoxyphenyl)buta-1,3-dienyl]ethanethioamide has a molecular weight of 304.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-4-(4-hydroxy-3,5-dimethoxyphenyl)buta-1,3-dienyl]ethanethioamide is sourced from PubChem (CID 173160940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).