diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate)

C22H44N6S12 — CID 174871842

IUPACdiethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate)
SMILESCCN(CC)C(=S)SSC(=S)N(CC)CC.CN(C)C(=S)SSC(=S)N(C)C.CN(C)C(=S)SSC(=S)N(C)C
InChIInChI=1S/C10H20N2S4.2C6H12N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4;2*1-7(2)5(9)11-12-6(10)8(3)4/h5-8H2,1-4H3;2*1-4H3
InChIKeyNGKSSMIZEGITBW-UHFFFAOYSA-N
MW777.44 g/mol
LogP7.74
Rot. Bonds4

About diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate)

diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate) (PubChem CID 174871842) has the molecular formula C22H44N6S12 and a molecular weight of 777.44 g/mol. Its IUPAC name is diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate).

Molecular Properties

Compound Namediethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate)
PubChem CID174871842
Molecular FormulaC22H44N6S12
Molecular Weight777.44 g/mol
Exact Mass776.03
IUPAC Namediethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate)
SMILESCCN(CC)C(=S)SSC(=S)N(CC)CC.CN(C)C(=S)SSC(=S)N(C)C.CN(C)C(=S)SSC(=S)N(C)C
InChIInChI=1S/C10H20N2S4.2C6H12N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4;2*1-7(2)5(9)11-12-6(10)8(3)4/h5-8H2,1-4H3;2*1-4H3
InChIKeyNGKSSMIZEGITBW-UHFFFAOYSA-N
XLogP7.74
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.44
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate) with MolForge

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Related Compounds

diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;gold
CID 87918592
dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;ethanol
CID 174806939
(diethylcarbamothioyltrisulfanyl) N,N-diethylcarbamodithioate
CID 54321887
S-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate
CID 122489157
dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;silane
CID 174934589
dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;methanol
CID 174924399
dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;N-ethylethanamine
CID 174654493
dibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate;diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate
CID 90091780
phenylsulfanyl N,N-diethylcarbamodithioate
CID 134989434
bis(diethylcarbamothioylsulfanyl)lead
CID 16685131
[diethylcarbamothioylsulfanyl(iodo)bismuthanyl] N,N-diethylcarbamodithioate
CID 6329123
[dimethylamino-(methylidene-λ4-sulfanylidene)methyl]sulfanyl N,N-dimethylcarbamodithioate
CID 88951144

Frequently Asked Questions

What is the IUPAC name of diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate)?
The IUPAC name of diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate) (CID 174871842) is diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate).
What is the SMILES notation for diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate)?
The canonical SMILES for diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate) is CCN(CC)C(=S)SSC(=S)N(CC)CC.CN(C)C(=S)SSC(=S)N(C)C.CN(C)C(=S)SSC(=S)N(C)C.
What is the InChIKey of diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate)?
The InChIKey is NGKSSMIZEGITBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S4.2C6H12N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4;2*1-7(2)5(9)11-12-6(10)8(3)4/h5-8H2,1-4H3;2*1-4H3.
What are the key properties of diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate)?
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate) has a molecular weight of 777.44 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate) is sourced from PubChem (CID 174871842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).