2-cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide

C13H12N2OS — CID 74258795

IUPAC2-cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide
SMILESCOc1ccc(C=CC=C(C#N)C(N)=S)cc1
InChIInChI=1S/C13H12N2OS/c1-16-12-7-5-10(6-8-12)3-2-4-11(9-14)13(15)17/h2-8H,1H3,(H2,15,17)
InChIKeyKIRCJLMBMDDROL-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.44
Rot. Bonds4

About 2-cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide

2-cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide (PubChem CID 74258795) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide.

Molecular Properties

Compound Name2-cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide
PubChem CID74258795
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name2-cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide
SMILESCOc1ccc(C=CC=C(C#N)C(N)=S)cc1
InChIInChI=1S/C13H12N2OS/c1-16-12-7-5-10(6-8-12)3-2-4-11(9-14)13(15)17/h2-8H,1H3,(H2,15,17)
InChIKeyKIRCJLMBMDDROL-UHFFFAOYSA-N
XLogP2.44
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
(E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
CID 15257743
1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene
CID 10965272
(2E,4E)-5-(4-methoxyphenyl)-2-(4-methylphenyl)penta-2,4-dienenitrile
CID 6341462
(2Z,4E)-2-cyano-5-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]penta-2,4-dienamide
CID 126245079
2-(4-fluorophenyl)-5-(4-methoxyphenyl)penta-2,4-dienenitrile
CID 1248488
2-(4-methoxyphenyl)-5-phenylpenta-2,4-dienenitrile
CID 3317052
[(Z)-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]amino]thiourea
CID 93084415
2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide
CID 5070292
2-amino-4-cyclopropyl-6-(4-methoxyphenyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile
CID 3761512
2-[(4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methylidene]butanedinitrile
CID 85101046
[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate
CID 3637754

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide?
The IUPAC name of 2-cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide (CID 74258795) is 2-cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide.
What is the SMILES notation for 2-cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide?
The canonical SMILES for 2-cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide is COc1ccc(C=CC=C(C#N)C(N)=S)cc1.
What is the InChIKey of 2-cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide?
The InChIKey is KIRCJLMBMDDROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-16-12-7-5-10(6-8-12)3-2-4-11(9-14)13(15)17/h2-8H,1H3,(H2,15,17).
What are the key properties of 2-cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide?
2-cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide has a molecular weight of 244.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide is sourced from PubChem (CID 74258795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).