tris(N,N-bis(2-methylpropyl)carbamodithioate);nickel(3+)

C27H54N3NiS6 — CID 14251923

IUPACtris(N,N-bis(2-methylpropyl)carbamodithioate);nickel(3+)
SMILESCC(C)CN(CC(C)C)C(=S)[S-].CC(C)CN(CC(C)C)C(=S)[S-].CC(C)CN(CC(C)C)C(=S)[S-].[Ni+3]
InChIInChI=1S/3C9H19NS2.Ni/c3*1-7(2)5-10(9(11)12)6-8(3)4;/h3*7-8H,5-6H2,1-4H3,(H,11,12);/q;;;+3/p-3
InChIKeyFCGAIWGWXFLBOH-UHFFFAOYSA-K
MW671.85 g/mol
LogP7.29
Rot. Bonds12

About tris(N,N-bis(2-methylpropyl)carbamodithioate);nickel(3+)

tris(N,N-bis(2-methylpropyl)carbamodithioate);nickel(3+) (PubChem CID 14251923) has the molecular formula C27H54N3NiS6 and a molecular weight of 671.85 g/mol. Its IUPAC name is tris(N,N-bis(2-methylpropyl)carbamodithioate);nickel(3+).

Molecular Properties

Compound Nametris(N,N-bis(2-methylpropyl)carbamodithioate);nickel(3+)
PubChem CID14251923
Molecular FormulaC27H54N3NiS6
Molecular Weight671.85 g/mol
Exact Mass670.20
IUPAC Nametris(N,N-bis(2-methylpropyl)carbamodithioate);nickel(3+)
SMILESCC(C)CN(CC(C)C)C(=S)[S-].CC(C)CN(CC(C)C)C(=S)[S-].CC(C)CN(CC(C)C)C(=S)[S-].[Ni+3]
InChIInChI=1S/3C9H19NS2.Ni/c3*1-7(2)5-10(9(11)12)6-8(3)4;/h3*7-8H,5-6H2,1-4H3,(H,11,12);/q;;;+3/p-3
InChIKeyFCGAIWGWXFLBOH-UHFFFAOYSA-K
XLogP7.29
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.85
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

bis(N,N-bis(2-methylpropyl)carbamodithioate);cobalt(2+)
CID 14251991
zinc bis(N,N-bis(7-methyloctyl)carbamodithioate)
CID 22117744
N,N-diethylcarbamodithioate
CID 28343
N,N-bis(2-hydroxyethyl)carbamodithioate
CID 4524302
1,1,3-tris(2-methylpropyl)thiourea
CID 19653244
bis[bis(2-methylpropyl)carbamothioylsulfanyl]stibanyl N,N-bis(2-methylpropyl)carbamodithioate
CID 16685245
N-ethyl-3-methyl-N-(2-methylpropyl)butanethioamide
CID 91125424
bis(N,N-dibutylcarbamodithioate);nickel(2+)
CID 4523766
Bis(dibutyldithiocarbamato-S,S')copper
CID 156614044
CID 171395735
CID 171395735
N,N,N',N'-tetrakis(2-methylpropyl)oxamide
CID 4523531
CID 19880505
CID 19880505

Frequently Asked Questions

What is the IUPAC name of tris(N,N-bis(2-methylpropyl)carbamodithioate);nickel(3+)?
The IUPAC name of tris(N,N-bis(2-methylpropyl)carbamodithioate);nickel(3+) (CID 14251923) is tris(N,N-bis(2-methylpropyl)carbamodithioate);nickel(3+).
What is the SMILES notation for tris(N,N-bis(2-methylpropyl)carbamodithioate);nickel(3+)?
The canonical SMILES for tris(N,N-bis(2-methylpropyl)carbamodithioate);nickel(3+) is CC(C)CN(CC(C)C)C(=S)[S-].CC(C)CN(CC(C)C)C(=S)[S-].CC(C)CN(CC(C)C)C(=S)[S-].[Ni+3].
What is the InChIKey of tris(N,N-bis(2-methylpropyl)carbamodithioate);nickel(3+)?
The InChIKey is FCGAIWGWXFLBOH-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H19NS2.Ni/c3*1-7(2)5-10(9(11)12)6-8(3)4;/h3*7-8H,5-6H2,1-4H3,(H,11,12);/q;;;+3/p-3.
What are the key properties of tris(N,N-bis(2-methylpropyl)carbamodithioate);nickel(3+)?
tris(N,N-bis(2-methylpropyl)carbamodithioate);nickel(3+) has a molecular weight of 671.85 g/mol, XLogP of 7.29, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N,N-bis(2-methylpropyl)carbamodithioate);nickel(3+) is sourced from PubChem (CID 14251923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).