bis(N,N-dibutylcarbamodithioate);nickel(2+)

C18H36N2NiS4 — CID 4523766

IUPACbis(N,N-dibutylcarbamodithioate);nickel(2+)
SMILESCCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Ni+2]
InChIInChI=1S/2C9H19NS2.Ni/c2*1-3-5-7-10(9(11)12)8-6-4-2;/h2*3-8H2,1-2H3,(H,11,12);/q;;+2/p-2
InChIKeyHPOWMHUJHHIQGP-UHFFFAOYSA-L
MW467.46 g/mol
LogP5.44
Rot. Bonds12

About bis(N,N-dibutylcarbamodithioate);nickel(2+)

bis(N,N-dibutylcarbamodithioate);nickel(2+) (PubChem CID 4523766) has the molecular formula C18H36N2NiS4 and a molecular weight of 467.46 g/mol. Its IUPAC name is bis(N,N-dibutylcarbamodithioate);nickel(2+).

Molecular Properties

Compound Namebis(N,N-dibutylcarbamodithioate);nickel(2+)
PubChem CID4523766
Molecular FormulaC18H36N2NiS4
Molecular Weight467.46 g/mol
Exact Mass466.11
IUPAC Namebis(N,N-dibutylcarbamodithioate);nickel(2+)
SMILESCCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Ni+2]
InChIInChI=1S/2C9H19NS2.Ni/c2*1-3-5-7-10(9(11)12)8-6-4-2;/h2*3-8H2,1-2H3,(H,11,12);/q;;+2/p-2
InChIKeyHPOWMHUJHHIQGP-UHFFFAOYSA-L
XLogP5.44
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.46
LogP ≤ 55.44
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'}

Analyze bis(N,N-dibutylcarbamodithioate);nickel(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dibutylcarbamodithioate;ethane;nickel(2+)
CID 162055102
Bis(dibutyldithiocarbamato-S,S')copper
CID 156614044
cerium(3+);tris(N,N-dibutylcarbamodithioate)
CID 141342374
CID 22164562
CID 22164562
bis(N,N-dipentylcarbamodithioate);zinc
CID 3544047
tetrakis(N,N-di(tetradecyl)carbamodithioate);molybdenum(4+)
CID 139855060
hexakis(N,N-dihexylcarbamodithioate);molybdenum
CID 18926193
tetrakis(N-dodecyl-N-hexadecylcarbamodithioate);molybdenum(4+)
CID 141332595
sodium N,N-dihexylcarbamodithioate
CID 23671974
hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide
CID 19708628
tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide
CID 22989162
zinc;bis(dibutylcarbamothioylsulfanyl)lead;bis(N,N-dibutylcarbamodithioate)
CID 162392913

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dibutylcarbamodithioate);nickel(2+)?
The IUPAC name of bis(N,N-dibutylcarbamodithioate);nickel(2+) (CID 4523766) is bis(N,N-dibutylcarbamodithioate);nickel(2+).
What is the SMILES notation for bis(N,N-dibutylcarbamodithioate);nickel(2+)?
The canonical SMILES for bis(N,N-dibutylcarbamodithioate);nickel(2+) is CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Ni+2].
What is the InChIKey of bis(N,N-dibutylcarbamodithioate);nickel(2+)?
The InChIKey is HPOWMHUJHHIQGP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H19NS2.Ni/c2*1-3-5-7-10(9(11)12)8-6-4-2;/h2*3-8H2,1-2H3,(H,11,12);/q;;+2/p-2.
What are the key properties of bis(N,N-dibutylcarbamodithioate);nickel(2+)?
bis(N,N-dibutylcarbamodithioate);nickel(2+) has a molecular weight of 467.46 g/mol, XLogP of 5.44, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dibutylcarbamodithioate);nickel(2+) is sourced from PubChem (CID 4523766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).