calcium bis(N,N-dimethylcarbamodithioate)

C6H12CaN2S4 — CID 30090

IUPACcalcium bis(N,N-dimethylcarbamodithioate)
SMILESCN(C)C(=S)[S-].CN(C)C(=S)[S-].[Ca+2]
InChIInChI=1S/2C3H7NS2.Ca/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2
InChIKeyNJRMCWUECNRJLQ-UHFFFAOYSA-L
MW280.52 g/mol
LogP0.38
Rot. Bonds

About calcium bis(N,N-dimethylcarbamodithioate)

calcium bis(N,N-dimethylcarbamodithioate) (PubChem CID 30090) has the molecular formula C6H12CaN2S4 and a molecular weight of 280.52 g/mol. Its IUPAC name is calcium bis(N,N-dimethylcarbamodithioate).

Molecular Properties

Compound Namecalcium bis(N,N-dimethylcarbamodithioate)
PubChem CID30090
Molecular FormulaC6H12CaN2S4
Molecular Weight280.52 g/mol
Exact Mass279.95
IUPAC Namecalcium bis(N,N-dimethylcarbamodithioate)
SMILESCN(C)C(=S)[S-].CN(C)C(=S)[S-].[Ca+2]
InChIInChI=1S/2C3H7NS2.Ca/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2
InChIKeyNJRMCWUECNRJLQ-UHFFFAOYSA-L
XLogP0.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.52
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

Thiram
CID 5455
Ziram
CID 8722
Copper dimethyldithiocarbamate
CID 472181
Lead Dimethyldithiocarbamate
CID 519623
Nickel, bis(N,N-dimethylcarbamodithioato-kappaS,kappaS')-, (SP-4-1)-
CID 84966
(T-4)-bis(dimethylcarbamodithioato-kappaS,kappaS')zinc
CID 3485262
Bis(dimethylthiocarbamoyl) tetrasulfide
CID 66810
Manganese dimethyldithiocarbamate
CID 61792
Bis(dimethylthiocarbamylthio)methyl arsine
CID 17128
Bis(dimethyldithiocarbamato-S,S')cadmium
CID 3034077
(dimethylcarbamothioyldisulfanyl)carbothioylsulfanyl N,N-dimethylcarbamodithioate
CID 226437
Bis(dimethylcarbamodithioato-s,s)copper
CID 8721

Frequently Asked Questions

What is the IUPAC name of calcium bis(N,N-dimethylcarbamodithioate)?
The IUPAC name of calcium bis(N,N-dimethylcarbamodithioate) (CID 30090) is calcium bis(N,N-dimethylcarbamodithioate).
What is the SMILES notation for calcium bis(N,N-dimethylcarbamodithioate)?
The canonical SMILES for calcium bis(N,N-dimethylcarbamodithioate) is CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Ca+2].
What is the InChIKey of calcium bis(N,N-dimethylcarbamodithioate)?
The InChIKey is NJRMCWUECNRJLQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C3H7NS2.Ca/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2.
What are the key properties of calcium bis(N,N-dimethylcarbamodithioate)?
calcium bis(N,N-dimethylcarbamodithioate) has a molecular weight of 280.52 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(N,N-dimethylcarbamodithioate) is sourced from PubChem (CID 30090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).