dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione

C12H12Cl4N2O2S4 — CID 88798392

IUPACdimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
SMILESCN(C)C(=S)SSC(=S)N(C)C.O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIInChI=1S/C6Cl4O2.C6H12N2S4/c7-1-2(8)6(12)4(10)3(9)5(1)11;1-7(2)5(9)11-12-6(10)8(3)4/h;1-4H3
InChIKeyBWQLQHSSLSWJBB-UHFFFAOYSA-N
MW486.32 g/mol
LogP4.58
Rot. Bonds

About dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione

dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione (PubChem CID 88798392) has the molecular formula C12H12Cl4N2O2S4 and a molecular weight of 486.32 g/mol. Its IUPAC name is dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Namedimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
PubChem CID88798392
Molecular FormulaC12H12Cl4N2O2S4
Molecular Weight486.32 g/mol
Exact Mass483.85
IUPAC Namedimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
SMILESCN(C)C(=S)SSC(=S)N(C)C.O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIInChI=1S/C6Cl4O2.C6H12N2S4/c7-1-2(8)6(12)4(10)3(9)5(1)11;1-7(2)5(9)11-12-6(10)8(3)4/h;1-4H3
InChIKeyBWQLQHSSLSWJBB-UHFFFAOYSA-N
XLogP4.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'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 dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione?
The IUPAC name of dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione (CID 88798392) is dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione is CN(C)C(=S)SSC(=S)N(C)C.O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl.
What is the InChIKey of dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione?
The InChIKey is BWQLQHSSLSWJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Cl4O2.C6H12N2S4/c7-1-2(8)6(12)4(10)3(9)5(1)11;1-7(2)5(9)11-12-6(10)8(3)4/h;1-4H3.
What are the key properties of dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione?
dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione has a molecular weight of 486.32 g/mol, XLogP of 4.58, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 88798392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).