dibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate

C18H36N2S4 — CID 15412

IUPACdibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate
SMILESCCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC
InChIInChI=1S/C18H36N2S4/c1-5-9-13-19(14-10-6-2)17(21)23-24-18(22)20(15-11-7-3)16-12-8-4/h5-16H2,1-4H3
InChIKeyPGAXJQVAHDTGBB-UHFFFAOYSA-N
MW408.77 g/mol
LogP6.74
Rot. Bonds12

About dibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate

dibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate (PubChem CID 15412) has the molecular formula C18H36N2S4 and a molecular weight of 408.77 g/mol. Its IUPAC name is dibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate.

Molecular Properties

Compound Namedibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate
PubChem CID15412
Molecular FormulaC18H36N2S4
Molecular Weight408.77 g/mol
Exact Mass408.18
IUPAC Namedibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate
SMILESCCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC
InChIInChI=1S/C18H36N2S4/c1-5-9-13-19(14-10-6-2)17(21)23-24-18(22)20(15-11-7-3)16-12-8-4/h5-16H2,1-4H3
InChIKeyPGAXJQVAHDTGBB-UHFFFAOYSA-N
XLogP6.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.77
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate?
The IUPAC name of dibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate (CID 15412) is dibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate.
What is the SMILES notation for dibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate?
The canonical SMILES for dibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate is CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC.
What is the InChIKey of dibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate?
The InChIKey is PGAXJQVAHDTGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2S4/c1-5-9-13-19(14-10-6-2)17(21)23-24-18(22)20(15-11-7-3)16-12-8-4/h5-16H2,1-4H3.
What are the key properties of dibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate?
dibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate has a molecular weight of 408.77 g/mol, XLogP of 6.74, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate is sourced from PubChem (CID 15412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).