zinc bis(N-(6-methylheptyl)carbamodithioate)

C18H36N2S4Zn — CID 141144975

IUPACzinc bis(N-(6-methylheptyl)carbamodithioate)
SMILESCC(C)CCCCCNC(=S)[S-].CC(C)CCCCCNC(=S)[S-].[Zn+2]
InChIInChI=1S/2C9H19NS2.Zn/c2*1-8(2)6-4-3-5-7-10-9(11)12;/h2*8H,3-7H2,1-2H3,(H2,10,11,12);/q;;+2/p-2
InChIKeyXGICNXQISJDWHT-UHFFFAOYSA-L
MW474.16 g/mol
LogP5.25
Rot. Bonds12

About zinc bis(N-(6-methylheptyl)carbamodithioate)

zinc bis(N-(6-methylheptyl)carbamodithioate) (PubChem CID 141144975) has the molecular formula C18H36N2S4Zn and a molecular weight of 474.16 g/mol. Its IUPAC name is zinc bis(N-(6-methylheptyl)carbamodithioate).

Molecular Properties

Compound Namezinc bis(N-(6-methylheptyl)carbamodithioate)
PubChem CID141144975
Molecular FormulaC18H36N2S4Zn
Molecular Weight474.16 g/mol
Exact Mass472.11
IUPAC Namezinc bis(N-(6-methylheptyl)carbamodithioate)
SMILESCC(C)CCCCCNC(=S)[S-].CC(C)CCCCCNC(=S)[S-].[Zn+2]
InChIInChI=1S/2C9H19NS2.Zn/c2*1-8(2)6-4-3-5-7-10-9(11)12;/h2*8H,3-7H2,1-2H3,(H2,10,11,12);/q;;+2/p-2
InChIKeyXGICNXQISJDWHT-UHFFFAOYSA-L
XLogP5.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.16
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

zinc N-[3-(sulfidocarbothioylamino)propyl]carbamodithioate
CID 12898683
tetrakis(N-hexylcarbamodithioate);molybdenum(4+)
CID 157134437
2-methyl-N-(6-methylheptyl)propanamide
CID 139441078
zinc bis(N,N-bis(7-methyloctyl)carbamodithioate)
CID 22117744
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
1-methyl-3-(7-methyloctyl)urea
CID 71899901
2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide
CID 107815236
2-(7-methyloctylamino)-2-oxoacetic acid
CID 104766982
8-methyl-N-(5-methylhex-1-en-2-yl)nonan-1-amine
CID 167085291
2-hydroxy-N-(7-methyloctyl)acetamide
CID 134467211
11-methyl-N-(6-methylheptyl)dodecan-1-amine
CID 175343740
10-methyl-N-(10-methylundecyl)undecan-1-amine
CID 22625170

Frequently Asked Questions

What is the IUPAC name of zinc bis(N-(6-methylheptyl)carbamodithioate)?
The IUPAC name of zinc bis(N-(6-methylheptyl)carbamodithioate) (CID 141144975) is zinc bis(N-(6-methylheptyl)carbamodithioate).
What is the SMILES notation for zinc bis(N-(6-methylheptyl)carbamodithioate)?
The canonical SMILES for zinc bis(N-(6-methylheptyl)carbamodithioate) is CC(C)CCCCCNC(=S)[S-].CC(C)CCCCCNC(=S)[S-].[Zn+2].
What is the InChIKey of zinc bis(N-(6-methylheptyl)carbamodithioate)?
The InChIKey is XGICNXQISJDWHT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H19NS2.Zn/c2*1-8(2)6-4-3-5-7-10-9(11)12;/h2*8H,3-7H2,1-2H3,(H2,10,11,12);/q;;+2/p-2.
What are the key properties of zinc bis(N-(6-methylheptyl)carbamodithioate)?
zinc bis(N-(6-methylheptyl)carbamodithioate) has a molecular weight of 474.16 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(N-(6-methylheptyl)carbamodithioate) is sourced from PubChem (CID 141144975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).