dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-(prop-2-enyldisulfanyl)prop-1-ene

C12H22N2S6 — CID 87096323

IUPACdimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-(prop-2-enyldisulfanyl)prop-1-ene
SMILESC=CCSSCC=C.CN(C)C(=S)SSC(=S)N(C)C
InChIInChI=1S/C6H12N2S4.C6H10S2/c1-7(2)5(9)11-12-6(10)8(3)4;1-3-5-7-8-6-4-2/h1-4H3;3-4H,1-2,5-6H2
InChIKeyQZOHERJAQOMJCZ-UHFFFAOYSA-N
MW386.72 g/mol
LogP4.80
Rot. Bonds5

About dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-(prop-2-enyldisulfanyl)prop-1-ene

dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-(prop-2-enyldisulfanyl)prop-1-ene (PubChem CID 87096323) has the molecular formula C12H22N2S6 and a molecular weight of 386.72 g/mol. Its IUPAC name is dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-(prop-2-enyldisulfanyl)prop-1-ene.

Molecular Properties

Compound Namedimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-(prop-2-enyldisulfanyl)prop-1-ene
PubChem CID87096323
Molecular FormulaC12H22N2S6
Molecular Weight386.72 g/mol
Exact Mass386.01
IUPAC Namedimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-(prop-2-enyldisulfanyl)prop-1-ene
SMILESC=CCSSCC=C.CN(C)C(=S)SSC(=S)N(C)C
InChIInChI=1S/C6H12N2S4.C6H10S2/c1-7(2)5(9)11-12-6(10)8(3)4;1-3-5-7-8-6-4-2/h1-4H3;3-4H,1-2,5-6H2
InChIKeyQZOHERJAQOMJCZ-UHFFFAOYSA-N
XLogP4.80
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.72
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-(prop-2-enyldisulfanyl)prop-1-ene?
The IUPAC name of dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-(prop-2-enyldisulfanyl)prop-1-ene (CID 87096323) is dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-(prop-2-enyldisulfanyl)prop-1-ene.
What is the SMILES notation for dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-(prop-2-enyldisulfanyl)prop-1-ene?
The canonical SMILES for dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-(prop-2-enyldisulfanyl)prop-1-ene is C=CCSSCC=C.CN(C)C(=S)SSC(=S)N(C)C.
What is the InChIKey of dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-(prop-2-enyldisulfanyl)prop-1-ene?
The InChIKey is QZOHERJAQOMJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S4.C6H10S2/c1-7(2)5(9)11-12-6(10)8(3)4;1-3-5-7-8-6-4-2/h1-4H3;3-4H,1-2,5-6H2.
What are the key properties of dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-(prop-2-enyldisulfanyl)prop-1-ene?
dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-(prop-2-enyldisulfanyl)prop-1-ene has a molecular weight of 386.72 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-(prop-2-enyldisulfanyl)prop-1-ene is sourced from PubChem (CID 87096323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).