2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enethioamide

C15H18N2O2S — CID 3511020

IUPAC2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enethioamide
SMILESCCOc1cc(C=C(C#N)C(N)=S)ccc1OC(C)C
InChIInChI=1S/C15H18N2O2S/c1-4-18-14-8-11(7-12(9-16)15(17)20)5-6-13(14)19-10(2)3/h5-8,10H,4H2,1-3H3,(H2,17,20)
InChIKeyZAFLPSRRSCXBLP-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.07
Rot. Bonds6

About 2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enethioamide

2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enethioamide (PubChem CID 3511020) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enethioamide.

Molecular Properties

Compound Name2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enethioamide
PubChem CID3511020
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enethioamide
SMILESCCOc1cc(C=C(C#N)C(N)=S)ccc1OC(C)C
InChIInChI=1S/C15H18N2O2S/c1-4-18-14-8-11(7-12(9-16)15(17)20)5-6-13(14)19-10(2)3/h5-8,10H,4H2,1-3H3,(H2,17,20)
InChIKeyZAFLPSRRSCXBLP-UHFFFAOYSA-N
XLogP3.07
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.07
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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Related Compounds

(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide
CID 2240847
(E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide
CID 7911553
(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide
CID 6154363
2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 78289437
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6038465
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide
CID 4778501
4-ethenyl-2-ethoxy-1-propan-2-yloxybenzene
CID 118269443
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide
CID 885262
propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 6211720
(3-ethoxy-4-propan-2-yloxyphenyl)methylidenehydrazine
CID 168529586
2-methoxyethyl (Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 23007410

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enethioamide?
The IUPAC name of 2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enethioamide (CID 3511020) is 2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enethioamide.
What is the SMILES notation for 2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enethioamide?
The canonical SMILES for 2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enethioamide is CCOc1cc(C=C(C#N)C(N)=S)ccc1OC(C)C.
What is the InChIKey of 2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enethioamide?
The InChIKey is ZAFLPSRRSCXBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-4-18-14-8-11(7-12(9-16)15(17)20)5-6-13(14)19-10(2)3/h5-8,10H,4H2,1-3H3,(H2,17,20).
What are the key properties of 2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enethioamide?
2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enethioamide has a molecular weight of 290.39 g/mol, XLogP of 3.07, 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-ethoxy-4-propan-2-yloxyphenyl)prop-2-enethioamide is sourced from PubChem (CID 3511020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).