N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide

C21H39N3OS3 — CID 172516712

IUPACN-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide
SMILESCCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)NCCN
InChIInChI=1S/C21H39N3OS3/c1-3-4-5-6-7-8-9-10-11-12-17-27-20(26)28-21(2,18-23)14-13-19(25)24-16-15-22/h3-17,22H2,1-2H3,(H,24,25)
InChIKeyGJGGOVFQPODJEY-UHFFFAOYSA-N
MW445.76 g/mol
LogP5.80
Rot. Bonds17

About N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide

N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide (PubChem CID 172516712) has the molecular formula C21H39N3OS3 and a molecular weight of 445.76 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide
PubChem CID172516712
Molecular FormulaC21H39N3OS3
Molecular Weight445.76 g/mol
Exact Mass445.23
IUPAC NameN-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide
SMILESCCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)NCCN
InChIInChI=1S/C21H39N3OS3/c1-3-4-5-6-7-8-9-10-11-12-17-27-20(26)28-21(2,18-23)14-13-19(25)24-16-15-22/h3-17,22H2,1-2H3,(H,24,25)
InChIKeyGJGGOVFQPODJEY-UHFFFAOYSA-N
XLogP5.80
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.76
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide
CID 166529774
[4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
CID 89351220
4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide
CID 145127305
N-(2-aminoethyl)nonanamide
CID 13028008
2-[2-[4-(12-sulfanylidenedodecylsulfanylmethylsulfanyl)butoxy]ethyldisulfanyl]ethyl 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
CID 144501830
2-dodecylsulfanylcarbonylsulfanyl-5-hydroxy-2-methylpentanenitrile
CID 175842406
(5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate
CID 58338929
4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid
CID 141377710
[2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate
CID 89128101

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide?
The IUPAC name of N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide (CID 172516712) is N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide.
What is the SMILES notation for N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide?
The canonical SMILES for N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide is CCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)NCCN.
What is the InChIKey of N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide?
The InChIKey is GJGGOVFQPODJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3OS3/c1-3-4-5-6-7-8-9-10-11-12-17-27-20(26)28-21(2,18-23)14-13-19(25)24-16-15-22/h3-17,22H2,1-2H3,(H,24,25).
What are the key properties of N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide?
N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide has a molecular weight of 445.76 g/mol, XLogP of 5.80, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide is sourced from PubChem (CID 172516712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).