4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide

C25H41N3O3S3 — CID 166529774

IUPAC4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide
SMILESCCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)NCCN1C(=O)C=CC1O
InChIInChI=1S/C25H41N3O3S3/c1-3-4-5-6-7-8-9-10-11-12-19-33-24(32)34-25(2,20-26)16-15-21(29)27-17-18-28-22(30)13-14-23(28)31/h13-14,22,30H,3-12,15-19H2,1-2H3,(H,27,29)
InChIKeyMPPKWMILRIXTGS-UHFFFAOYSA-N
MW527.82 g/mol
LogP5.55
Rot. Bonds18

About 4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide

4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide (PubChem CID 166529774) has the molecular formula C25H41N3O3S3 and a molecular weight of 527.82 g/mol. Its IUPAC name is 4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide.

Molecular Properties

Compound Name4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide
PubChem CID166529774
Molecular FormulaC25H41N3O3S3
Molecular Weight527.82 g/mol
Exact Mass527.23
IUPAC Name4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide
SMILESCCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)NCCN1C(=O)C=CC1O
InChIInChI=1S/C25H41N3O3S3/c1-3-4-5-6-7-8-9-10-11-12-19-33-24(32)34-25(2,20-26)16-15-21(29)27-17-18-28-22(30)13-14-23(28)31/h13-14,22,30H,3-12,15-19H2,1-2H3,(H,27,29)
InChIKeyMPPKWMILRIXTGS-UHFFFAOYSA-N
XLogP5.55
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.82
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide
CID 172784388
N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide
CID 172516712
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
1-heptyl-2-hydroxy-2H-pyrrol-5-one
CID 14479801
6-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethylamino]-6-oxohexanoic acid
CID 139417671
4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide
CID 145127305
[4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
CID 89351220
4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-N-(3-methylbutyl)butanamide
CID 130219582
[2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate
CID 89128101
2-dodecylsulfanylcarbonylsulfanyl-5-hydroxy-2-methylpentanenitrile
CID 175842406
2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid
CID 175840851

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide?
The IUPAC name of 4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide (CID 166529774) is 4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide.
What is the SMILES notation for 4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide?
The canonical SMILES for 4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide is CCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)NCCN1C(=O)C=CC1O.
What is the InChIKey of 4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide?
The InChIKey is MPPKWMILRIXTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O3S3/c1-3-4-5-6-7-8-9-10-11-12-19-33-24(32)34-25(2,20-26)16-15-21(29)27-17-18-28-22(30)13-14-23(28)31/h13-14,22,30H,3-12,15-19H2,1-2H3,(H,27,29).
What are the key properties of 4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide?
4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide has a molecular weight of 527.82 g/mol, XLogP of 5.55, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide is sourced from PubChem (CID 166529774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).