4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide

C19H32N2O2S3 — CID 145127305

IUPAC4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide
SMILESC=C(C)CCOC(C)(C)CCNC(=O)CCC(C)(C#N)SC(=S)SCC
InChIInChI=1S/C19H32N2O2S3/c1-7-25-17(24)26-19(6,14-20)10-8-16(22)21-12-11-18(4,5)23-13-9-15(2)3/h2,7-13H2,1,3-6H3,(H,21,22)
InChIKeyORGWNKCDOSZILS-UHFFFAOYSA-N
MW416.68 g/mol
LogP5.09
Rot. Bonds12

About 4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide

4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide (PubChem CID 145127305) has the molecular formula C19H32N2O2S3 and a molecular weight of 416.68 g/mol. Its IUPAC name is 4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide.

Molecular Properties

Compound Name4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide
PubChem CID145127305
Molecular FormulaC19H32N2O2S3
Molecular Weight416.68 g/mol
Exact Mass416.16
IUPAC Name4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide
SMILESC=C(C)CCOC(C)(C)CCNC(=O)CCC(C)(C#N)SC(=S)SCC
InChIInChI=1S/C19H32N2O2S3/c1-7-25-17(24)26-19(6,14-20)10-8-16(22)21-12-11-18(4,5)23-13-9-15(2)3/h2,7-13H2,1,3-6H3,(H,21,22)
InChIKeyORGWNKCDOSZILS-UHFFFAOYSA-N
XLogP5.09
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.68
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxypentyl]-4-[4-[4-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2,2,4-trimethylpentanamide
CID 144786307
2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile
CID 146188670
N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide
CID 172516712
2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid
CID 175840851
4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide
CID 172784388
(2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 124584524
4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane
CID 177172487
N-[3-[3-(ethylamino)-3-oxopropoxy]-3-methylbutyl]butanamide
CID 146942531
4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide
CID 166529774
4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 118283332
3-methyl-3-(3-methylbut-3-enoxy)butan-1-amine
CID 155082784
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide?
The IUPAC name of 4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide (CID 145127305) is 4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide.
What is the SMILES notation for 4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide?
The canonical SMILES for 4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide is C=C(C)CCOC(C)(C)CCNC(=O)CCC(C)(C#N)SC(=S)SCC.
What is the InChIKey of 4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide?
The InChIKey is ORGWNKCDOSZILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2S3/c1-7-25-17(24)26-19(6,14-20)10-8-16(22)21-12-11-18(4,5)23-13-9-15(2)3/h2,7-13H2,1,3-6H3,(H,21,22).
What are the key properties of 4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide?
4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide has a molecular weight of 416.68 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide is sourced from PubChem (CID 145127305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).