bis(N,N-dibenzylcarbamodithioate);zinc

C30H28N2S4Zn-2 — CID 4641127

IUPACbis(N,N-dibenzylcarbamodithioate);zinc
SMILESS=C([S-])N(Cc1ccccc1)Cc1ccccc1.S=C([S-])N(Cc1ccccc1)Cc1ccccc1.[Zn]
InChIInChI=1S/2C15H15NS2.Zn/c2*17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h2*1-10H,11-12H2,(H,17,18);/p-2
InChIKeyCIUNZCLHKCHUSH-UHFFFAOYSA-L
MW610.23 g/mol
LogP7.04
Rot. Bonds8

About bis(N,N-dibenzylcarbamodithioate);zinc

bis(N,N-dibenzylcarbamodithioate);zinc (PubChem CID 4641127) has the molecular formula C30H28N2S4Zn-2 and a molecular weight of 610.23 g/mol. Its IUPAC name is bis(N,N-dibenzylcarbamodithioate);zinc.

Molecular Properties

Compound Namebis(N,N-dibenzylcarbamodithioate);zinc
PubChem CID4641127
Molecular FormulaC30H28N2S4Zn-2
Molecular Weight610.23 g/mol
Exact Mass608.04
IUPAC Namebis(N,N-dibenzylcarbamodithioate);zinc
SMILESS=C([S-])N(Cc1ccccc1)Cc1ccccc1.S=C([S-])N(Cc1ccccc1)Cc1ccccc1.[Zn]
InChIInChI=1S/2C15H15NS2.Zn/c2*17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h2*1-10H,11-12H2,(H,17,18);/p-2
InChIKeyCIUNZCLHKCHUSH-UHFFFAOYSA-L
XLogP7.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.23
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 101349021
CID 101349021
CID 175899509
CID 175899509
CID 101349022
CID 101349022
benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid
CID 102522080
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Frequently Asked Questions

What is the IUPAC name of bis(N,N-dibenzylcarbamodithioate);zinc?
The IUPAC name of bis(N,N-dibenzylcarbamodithioate);zinc (CID 4641127) is bis(N,N-dibenzylcarbamodithioate);zinc.
What is the SMILES notation for bis(N,N-dibenzylcarbamodithioate);zinc?
The canonical SMILES for bis(N,N-dibenzylcarbamodithioate);zinc is S=C([S-])N(Cc1ccccc1)Cc1ccccc1.S=C([S-])N(Cc1ccccc1)Cc1ccccc1.[Zn].
What is the InChIKey of bis(N,N-dibenzylcarbamodithioate);zinc?
The InChIKey is CIUNZCLHKCHUSH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H15NS2.Zn/c2*17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h2*1-10H,11-12H2,(H,17,18);/p-2.
What are the key properties of bis(N,N-dibenzylcarbamodithioate);zinc?
bis(N,N-dibenzylcarbamodithioate);zinc has a molecular weight of 610.23 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dibenzylcarbamodithioate);zinc is sourced from PubChem (CID 4641127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).