dizinc bis(N-[3-amino-2-carbamothioyl-1-[methyl(sulfidocarbothioyl)amino]-3-sulfanylidenepropyl]-N-methylcarbamodithioate)

C16H24N8S12Zn2 — CID 141343350

IUPACdizinc bis(N-[3-amino-2-carbamothioyl-1-[methyl(sulfidocarbothioyl)amino]-3-sulfanylidenepropyl]-N-methylcarbamodithioate)
SMILESCN(C(=S)[S-])C(C(C(N)=S)C(N)=S)N(C)C(=S)[S-].CN(C(=S)[S-])C(C(C(N)=S)C(N)=S)N(C)C(=S)[S-].[Zn+2].[Zn+2]
InChIInChI=1S/2C8H14N4S6.2Zn/c2*1-11(7(15)16)6(12(2)8(17)18)3(4(9)13)5(10)14;;/h2*3,6H,1-2H3,(H2,9,13)(H2,10,14)(H,15,16)(H,17,18);;/q;;2*+2/p-4
InChIKeyAMYJSIRYWQEIAC-UHFFFAOYSA-J
MW844.01 g/mol
LogP0.05
Rot. Bonds10

About dizinc bis(N-[3-amino-2-carbamothioyl-1-[methyl(sulfidocarbothioyl)amino]-3-sulfanylidenepropyl]-N-methylcarbamodithioate)

dizinc bis(N-[3-amino-2-carbamothioyl-1-[methyl(sulfidocarbothioyl)amino]-3-sulfanylidenepropyl]-N-methylcarbamodithioate) (PubChem CID 141343350) has the molecular formula C16H24N8S12Zn2 and a molecular weight of 844.01 g/mol. Its IUPAC name is dizinc bis(N-[3-amino-2-carbamothioyl-1-[methyl(sulfidocarbothioyl)amino]-3-sulfanylidenepropyl]-N-methylcarbamodithioate).

Molecular Properties

Compound Namedizinc bis(N-[3-amino-2-carbamothioyl-1-[methyl(sulfidocarbothioyl)amino]-3-sulfanylidenepropyl]-N-methylcarbamodithioate)
PubChem CID141343350
Molecular FormulaC16H24N8S12Zn2
Molecular Weight844.01 g/mol
Exact Mass839.74
IUPAC Namedizinc bis(N-[3-amino-2-carbamothioyl-1-[methyl(sulfidocarbothioyl)amino]-3-sulfanylidenepropyl]-N-methylcarbamodithioate)
SMILESCN(C(=S)[S-])C(C(C(N)=S)C(N)=S)N(C)C(=S)[S-].CN(C(=S)[S-])C(C(C(N)=S)C(N)=S)N(C)C(=S)[S-].[Zn+2].[Zn+2]
InChIInChI=1S/2C8H14N4S6.2Zn/c2*1-11(7(15)16)6(12(2)8(17)18)3(4(9)13)5(10)14;;/h2*3,6H,1-2H3,(H2,9,13)(H2,10,14)(H,15,16)(H,17,18);;/q;;2*+2/p-4
InChIKeyAMYJSIRYWQEIAC-UHFFFAOYSA-J
XLogP0.05
TPSA117.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.01
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

zinc;bis(N,N-dimethylcarbamodithioate);fluoride;iodide
CID 22294344
carbamodithioic acid;tris(N,N-dimethylcarbamodithioate);iron(3+)
CID 173018200
tetrakis(N,N-dimethylcarbamodithioate);zirconium(4+)
CID 174384958
disodium bis(N,N-dimethylcarbamodithioate)
CID 160761819
potassium N,N-dimethylcarbamodithioate
CID 23662387
zinc;ethane;lanthanum(3+);tricarbamodithioate
CID 175530915
sodium N-methyl-N-sulfanylcarbamodithioate
CID 172812180
bis(molybdenum(4+)) dicarbamodithioate
CID 158550318
2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 62986265
magnesium dicarbamodithioate
CID 23080754
molybdenum carbamodithioate
CID 141150740
gold(1+) carbamodithioate
CID 118378800

Frequently Asked Questions

What is the IUPAC name of dizinc bis(N-[3-amino-2-carbamothioyl-1-[methyl(sulfidocarbothioyl)amino]-3-sulfanylidenepropyl]-N-methylcarbamodithioate)?
The IUPAC name of dizinc bis(N-[3-amino-2-carbamothioyl-1-[methyl(sulfidocarbothioyl)amino]-3-sulfanylidenepropyl]-N-methylcarbamodithioate) (CID 141343350) is dizinc bis(N-[3-amino-2-carbamothioyl-1-[methyl(sulfidocarbothioyl)amino]-3-sulfanylidenepropyl]-N-methylcarbamodithioate).
What is the SMILES notation for dizinc bis(N-[3-amino-2-carbamothioyl-1-[methyl(sulfidocarbothioyl)amino]-3-sulfanylidenepropyl]-N-methylcarbamodithioate)?
The canonical SMILES for dizinc bis(N-[3-amino-2-carbamothioyl-1-[methyl(sulfidocarbothioyl)amino]-3-sulfanylidenepropyl]-N-methylcarbamodithioate) is CN(C(=S)[S-])C(C(C(N)=S)C(N)=S)N(C)C(=S)[S-].CN(C(=S)[S-])C(C(C(N)=S)C(N)=S)N(C)C(=S)[S-].[Zn+2].[Zn+2].
What is the InChIKey of dizinc bis(N-[3-amino-2-carbamothioyl-1-[methyl(sulfidocarbothioyl)amino]-3-sulfanylidenepropyl]-N-methylcarbamodithioate)?
The InChIKey is AMYJSIRYWQEIAC-UHFFFAOYSA-J. The full InChI is InChI=1S/2C8H14N4S6.2Zn/c2*1-11(7(15)16)6(12(2)8(17)18)3(4(9)13)5(10)14;;/h2*3,6H,1-2H3,(H2,9,13)(H2,10,14)(H,15,16)(H,17,18);;/q;;2*+2/p-4.
What are the key properties of dizinc bis(N-[3-amino-2-carbamothioyl-1-[methyl(sulfidocarbothioyl)amino]-3-sulfanylidenepropyl]-N-methylcarbamodithioate)?
dizinc bis(N-[3-amino-2-carbamothioyl-1-[methyl(sulfidocarbothioyl)amino]-3-sulfanylidenepropyl]-N-methylcarbamodithioate) has a molecular weight of 844.01 g/mol, XLogP of 0.05, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc bis(N-[3-amino-2-carbamothioyl-1-[methyl(sulfidocarbothioyl)amino]-3-sulfanylidenepropyl]-N-methylcarbamodithioate) is sourced from PubChem (CID 141343350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).