dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-prop-2-enylsulfanylprop-1-ene

C12H22N2S5 — CID 87898177

IUPACdimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-prop-2-enylsulfanylprop-1-ene
SMILESC=CCSCC=C.CN(C)C(=S)SSC(=S)N(C)C
InChIInChI=1S/C6H12N2S4.C6H10S/c1-7(2)5(9)11-12-6(10)8(3)4;1-3-5-7-6-4-2/h1-4H3;3-4H,1-2,5-6H2
InChIKeyQUJRWKOPUPJGEW-UHFFFAOYSA-N
MW354.66 g/mol
LogP4.15
Rot. Bonds4

About dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-prop-2-enylsulfanylprop-1-ene

dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-prop-2-enylsulfanylprop-1-ene (PubChem CID 87898177) has the molecular formula C12H22N2S5 and a molecular weight of 354.66 g/mol. Its IUPAC name is dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-prop-2-enylsulfanylprop-1-ene.

Molecular Properties

Compound Namedimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-prop-2-enylsulfanylprop-1-ene
PubChem CID87898177
Molecular FormulaC12H22N2S5
Molecular Weight354.66 g/mol
Exact Mass354.04
IUPAC Namedimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-prop-2-enylsulfanylprop-1-ene
SMILESC=CCSCC=C.CN(C)C(=S)SSC(=S)N(C)C
InChIInChI=1S/C6H12N2S4.C6H10S/c1-7(2)5(9)11-12-6(10)8(3)4;1-3-5-7-6-4-2/h1-4H3;3-4H,1-2,5-6H2
InChIKeyQUJRWKOPUPJGEW-UHFFFAOYSA-N
XLogP4.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.66
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-enylsulfanylprop-1-ene?
The IUPAC name of dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-prop-2-enylsulfanylprop-1-ene (CID 87898177) is dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-prop-2-enylsulfanylprop-1-ene.
What is the SMILES notation for dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-prop-2-enylsulfanylprop-1-ene?
The canonical SMILES for dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-prop-2-enylsulfanylprop-1-ene is C=CCSCC=C.CN(C)C(=S)SSC(=S)N(C)C.
What is the InChIKey of dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-prop-2-enylsulfanylprop-1-ene?
The InChIKey is QUJRWKOPUPJGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S4.C6H10S/c1-7(2)5(9)11-12-6(10)8(3)4;1-3-5-7-6-4-2/h1-4H3;3-4H,1-2,5-6H2.
What are the key properties of dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-prop-2-enylsulfanylprop-1-ene?
dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-prop-2-enylsulfanylprop-1-ene has a molecular weight of 354.66 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;3-prop-2-enylsulfanylprop-1-ene is sourced from PubChem (CID 87898177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).