butyl-[2-[4-[2-[butyl(dithiocarboxy)amino]ethoxy]phenoxy]ethyl]carbamodithioic acid

C20H32N2O2S4 — CID 102350729

IUPACbutyl-[2-[4-[2-[butyl(dithiocarboxy)amino]ethoxy]phenoxy]ethyl]carbamodithioic acid
SMILESCCCCN(CCOc1ccc(OCCN(CCCC)C(=S)S)cc1)C(=S)S
InChIInChI=1S/C20H32N2O2S4/c1-3-5-11-21(19(25)26)13-15-23-17-7-9-18(10-8-17)24-16-14-22(20(27)28)12-6-4-2/h7-10H,3-6,11-16H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyHBYHVEKZLNAUJP-UHFFFAOYSA-N
MW460.76 g/mol
LogP5.08
Rot. Bonds14

About butyl-[2-[4-[2-[butyl(dithiocarboxy)amino]ethoxy]phenoxy]ethyl]carbamodithioic acid

butyl-[2-[4-[2-[butyl(dithiocarboxy)amino]ethoxy]phenoxy]ethyl]carbamodithioic acid (PubChem CID 102350729) has the molecular formula C20H32N2O2S4 and a molecular weight of 460.76 g/mol. Its IUPAC name is butyl-[2-[4-[2-[butyl(dithiocarboxy)amino]ethoxy]phenoxy]ethyl]carbamodithioic acid.

Molecular Properties

Compound Namebutyl-[2-[4-[2-[butyl(dithiocarboxy)amino]ethoxy]phenoxy]ethyl]carbamodithioic acid
PubChem CID102350729
Molecular FormulaC20H32N2O2S4
Molecular Weight460.76 g/mol
Exact Mass460.13
IUPAC Namebutyl-[2-[4-[2-[butyl(dithiocarboxy)amino]ethoxy]phenoxy]ethyl]carbamodithioic acid
SMILESCCCCN(CCOc1ccc(OCCN(CCCC)C(=S)S)cc1)C(=S)S
InChIInChI=1S/C20H32N2O2S4/c1-3-5-11-21(19(25)26)13-15-23-17-7-9-18(10-8-17)24-16-14-22(20(27)28)12-6-4-2/h7-10H,3-6,11-16H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyHBYHVEKZLNAUJP-UHFFFAOYSA-N
XLogP5.08
TPSA24.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.76
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

di(hexacosyl)carbamodithioic acid
CID 154512280
dioctylcarbamodithioic acid;hydrate
CID 174703129
dibutylcarbamodithioic acid;propanenitrile
CID 174759598
2-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]ethanethioamide
CID 43290319
4-butoxy-N,N-dimethylbenzenecarbothioamide
CID 175413654
1,4-dipentoxybenzene
CID 18314717
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
butyl-[2-(dithiocarboxyamino)ethyl]carbamodithioic acid
CID 12812902
N-[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]-N-methylbutan-1-amine
CID 52580356
4-octoxybenzenecarbothioic S-acid
CID 54199647
4-hexoxybenzenecarbothioic S-acid
CID 54321336

Frequently Asked Questions

What is the IUPAC name of butyl-[2-[4-[2-[butyl(dithiocarboxy)amino]ethoxy]phenoxy]ethyl]carbamodithioic acid?
The IUPAC name of butyl-[2-[4-[2-[butyl(dithiocarboxy)amino]ethoxy]phenoxy]ethyl]carbamodithioic acid (CID 102350729) is butyl-[2-[4-[2-[butyl(dithiocarboxy)amino]ethoxy]phenoxy]ethyl]carbamodithioic acid.
What is the SMILES notation for butyl-[2-[4-[2-[butyl(dithiocarboxy)amino]ethoxy]phenoxy]ethyl]carbamodithioic acid?
The canonical SMILES for butyl-[2-[4-[2-[butyl(dithiocarboxy)amino]ethoxy]phenoxy]ethyl]carbamodithioic acid is CCCCN(CCOc1ccc(OCCN(CCCC)C(=S)S)cc1)C(=S)S.
What is the InChIKey of butyl-[2-[4-[2-[butyl(dithiocarboxy)amino]ethoxy]phenoxy]ethyl]carbamodithioic acid?
The InChIKey is HBYHVEKZLNAUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2S4/c1-3-5-11-21(19(25)26)13-15-23-17-7-9-18(10-8-17)24-16-14-22(20(27)28)12-6-4-2/h7-10H,3-6,11-16H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of butyl-[2-[4-[2-[butyl(dithiocarboxy)amino]ethoxy]phenoxy]ethyl]carbamodithioic acid?
butyl-[2-[4-[2-[butyl(dithiocarboxy)amino]ethoxy]phenoxy]ethyl]carbamodithioic acid has a molecular weight of 460.76 g/mol, XLogP of 5.08, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-[4-[2-[butyl(dithiocarboxy)amino]ethoxy]phenoxy]ethyl]carbamodithioic acid is sourced from PubChem (CID 102350729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).