2-cyano-3-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]prop-2-enethioamide

C20H20N2O2S — CID 5093275

IUPAC2-cyano-3-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]prop-2-enethioamide
SMILESCOc1ccc(OCc2cc(C)cc(C=C(C#N)C(N)=S)c2C)cc1
InChIInChI=1S/C20H20N2O2S/c1-13-8-15(10-16(11-21)20(22)25)14(2)17(9-13)12-24-19-6-4-18(23-3)5-7-19/h4-10H,12H2,1-3H3,(H2,22,25)
InChIKeyCYMRAWLGWHAQBF-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.08
Rot. Bonds6

About 2-cyano-3-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]prop-2-enethioamide

2-cyano-3-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]prop-2-enethioamide (PubChem CID 5093275) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-cyano-3-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]prop-2-enethioamide.

Molecular Properties

Compound Name2-cyano-3-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]prop-2-enethioamide
PubChem CID5093275
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name2-cyano-3-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]prop-2-enethioamide
SMILESCOc1ccc(OCc2cc(C)cc(C=C(C#N)C(N)=S)c2C)cc1
InChIInChI=1S/C20H20N2O2S/c1-13-8-15(10-16(11-21)20(22)25)14(2)17(9-13)12-24-19-6-4-18(23-3)5-7-19/h4-10H,12H2,1-3H3,(H2,22,25)
InChIKeyCYMRAWLGWHAQBF-UHFFFAOYSA-N
XLogP4.08
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]prop-2-enethioamide?
The IUPAC name of 2-cyano-3-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]prop-2-enethioamide (CID 5093275) is 2-cyano-3-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]prop-2-enethioamide.
What is the SMILES notation for 2-cyano-3-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]prop-2-enethioamide?
The canonical SMILES for 2-cyano-3-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]prop-2-enethioamide is COc1ccc(OCc2cc(C)cc(C=C(C#N)C(N)=S)c2C)cc1.
What is the InChIKey of 2-cyano-3-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]prop-2-enethioamide?
The InChIKey is CYMRAWLGWHAQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-13-8-15(10-16(11-21)20(22)25)14(2)17(9-13)12-24-19-6-4-18(23-3)5-7-19/h4-10H,12H2,1-3H3,(H2,22,25).
What are the key properties of 2-cyano-3-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]prop-2-enethioamide?
2-cyano-3-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]prop-2-enethioamide has a molecular weight of 352.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]prop-2-enethioamide is sourced from PubChem (CID 5093275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).