sodium;zinc;N-butylcarbamodithioate;bis(N,N-diethylcarbamodithioate)

C15H30N3NaS6Zn — CID 173191465

IUPACsodium;zinc;N-butylcarbamodithioate;bis(N,N-diethylcarbamodithioate)
SMILESCCCCNC(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Na+].[Zn+2]
InChIInChI=1S/3C5H11NS2.Na.Zn/c2*1-3-6(4-2)5(7)8;1-2-3-4-6-5(7)8;;/h2*3-4H2,1-2H3,(H,7,8);2-4H2,1H3,(H2,6,7,8);;/q;;;+1;+2/p-3
InChIKeyGEOFLKCJTMJTAC-UHFFFAOYSA-K
MW533.21 g/mol
LogP0.53
Rot. Bonds7

About sodium;zinc;N-butylcarbamodithioate;bis(N,N-diethylcarbamodithioate)

sodium;zinc;N-butylcarbamodithioate;bis(N,N-diethylcarbamodithioate) (PubChem CID 173191465) has the molecular formula C15H30N3NaS6Zn and a molecular weight of 533.21 g/mol. Its IUPAC name is sodium;zinc;N-butylcarbamodithioate;bis(N,N-diethylcarbamodithioate).

Molecular Properties

Compound Namesodium;zinc;N-butylcarbamodithioate;bis(N,N-diethylcarbamodithioate)
PubChem CID173191465
Molecular FormulaC15H30N3NaS6Zn
Molecular Weight533.21 g/mol
Exact Mass531.00
IUPAC Namesodium;zinc;N-butylcarbamodithioate;bis(N,N-diethylcarbamodithioate)
SMILESCCCCNC(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Na+].[Zn+2]
InChIInChI=1S/3C5H11NS2.Na.Zn/c2*1-3-6(4-2)5(7)8;1-2-3-4-6-5(7)8;;/h2*3-4H2,1-2H3,(H,7,8);2-4H2,1H3,(H2,6,7,8);;/q;;;+1;+2/p-3
InChIKeyGEOFLKCJTMJTAC-UHFFFAOYSA-K
XLogP0.53
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.21
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

N,N-diethylcarbamodithioate
CID 28343
tetrakis(N-hexylcarbamodithioate);molybdenum(4+)
CID 157134437
CID 171395735
CID 171395735
tris(N,N-diethylcarbamodithioate);ruthenium(3+)
CID 101036652
zinc N-[3-(sulfidocarbothioylamino)propyl]carbamodithioate
CID 12898683
CID 19880505
CID 19880505
bis(N,N-diethylcarbamodithioate);tin(4+);chloride
CID 21124784
bis(N,N-diethylcarbamodithioate);tin(2+);chloride
CID 21124785
zinc N-[6-(sulfidocarbothioylamino)hexyl]carbamodithioate
CID 15651749
zinc;N,N-diethylcarbamodithioate;diethylcarbamodithioic acid
CID 160652871
sodium N,N-dihexylcarbamodithioate
CID 23671974
tetrasodium bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)
CID 23447061

Frequently Asked Questions

What is the IUPAC name of sodium;zinc;N-butylcarbamodithioate;bis(N,N-diethylcarbamodithioate)?
The IUPAC name of sodium;zinc;N-butylcarbamodithioate;bis(N,N-diethylcarbamodithioate) (CID 173191465) is sodium;zinc;N-butylcarbamodithioate;bis(N,N-diethylcarbamodithioate).
What is the SMILES notation for sodium;zinc;N-butylcarbamodithioate;bis(N,N-diethylcarbamodithioate)?
The canonical SMILES for sodium;zinc;N-butylcarbamodithioate;bis(N,N-diethylcarbamodithioate) is CCCCNC(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Na+].[Zn+2].
What is the InChIKey of sodium;zinc;N-butylcarbamodithioate;bis(N,N-diethylcarbamodithioate)?
The InChIKey is GEOFLKCJTMJTAC-UHFFFAOYSA-K. The full InChI is InChI=1S/3C5H11NS2.Na.Zn/c2*1-3-6(4-2)5(7)8;1-2-3-4-6-5(7)8;;/h2*3-4H2,1-2H3,(H,7,8);2-4H2,1H3,(H2,6,7,8);;/q;;;+1;+2/p-3.
What are the key properties of sodium;zinc;N-butylcarbamodithioate;bis(N,N-diethylcarbamodithioate)?
sodium;zinc;N-butylcarbamodithioate;bis(N,N-diethylcarbamodithioate) has a molecular weight of 533.21 g/mol, XLogP of 0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;zinc;N-butylcarbamodithioate;bis(N,N-diethylcarbamodithioate) is sourced from PubChem (CID 173191465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).