zinc bis(N-(dipentylamino)carbamodithioate)

C22H46N4S4Zn — CID 158653057

IUPACzinc bis(N-(dipentylamino)carbamodithioate)
SMILESCCCCCN(CCCCC)NC(=S)[S-].CCCCCN(CCCCC)NC(=S)[S-].[Zn+2]
InChIInChI=1S/2C11H24N2S2.Zn/c2*1-3-5-7-9-13(12-11(14)15)10-8-6-4-2;/h2*3-10H2,1-2H3,(H2,12,14,15);/q;;+2/p-2
InChIKeyIBUCHGUJGIPEOX-UHFFFAOYSA-L
MW560.30 g/mol
LogP6.01
Rot. Bonds18

About zinc bis(N-(dipentylamino)carbamodithioate)

zinc bis(N-(dipentylamino)carbamodithioate) (PubChem CID 158653057) has the molecular formula C22H46N4S4Zn and a molecular weight of 560.30 g/mol. Its IUPAC name is zinc bis(N-(dipentylamino)carbamodithioate).

Molecular Properties

Compound Namezinc bis(N-(dipentylamino)carbamodithioate)
PubChem CID158653057
Molecular FormulaC22H46N4S4Zn
Molecular Weight560.30 g/mol
Exact Mass558.19
IUPAC Namezinc bis(N-(dipentylamino)carbamodithioate)
SMILESCCCCCN(CCCCC)NC(=S)[S-].CCCCCN(CCCCC)NC(=S)[S-].[Zn+2]
InChIInChI=1S/2C11H24N2S2.Zn/c2*1-3-5-7-9-13(12-11(14)15)10-8-6-4-2;/h2*3-10H2,1-2H3,(H2,12,14,15);/q;;+2/p-2
InChIKeyIBUCHGUJGIPEOX-UHFFFAOYSA-L
XLogP6.01
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.30
LogP ≤ 56.01
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

zinc bis(N-(dibutylamino)carbamodithioate)
CID 160359415
(Dipentylamino)carbamodithioic acid
CID 158653058

Frequently Asked Questions

What is the IUPAC name of zinc bis(N-(dipentylamino)carbamodithioate)?
The IUPAC name of zinc bis(N-(dipentylamino)carbamodithioate) (CID 158653057) is zinc bis(N-(dipentylamino)carbamodithioate).
What is the SMILES notation for zinc bis(N-(dipentylamino)carbamodithioate)?
The canonical SMILES for zinc bis(N-(dipentylamino)carbamodithioate) is CCCCCN(CCCCC)NC(=S)[S-].CCCCCN(CCCCC)NC(=S)[S-].[Zn+2].
What is the InChIKey of zinc bis(N-(dipentylamino)carbamodithioate)?
The InChIKey is IBUCHGUJGIPEOX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H24N2S2.Zn/c2*1-3-5-7-9-13(12-11(14)15)10-8-6-4-2;/h2*3-10H2,1-2H3,(H2,12,14,15);/q;;+2/p-2.
What are the key properties of zinc bis(N-(dipentylamino)carbamodithioate)?
zinc bis(N-(dipentylamino)carbamodithioate) has a molecular weight of 560.30 g/mol, XLogP of 6.01, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(N-(dipentylamino)carbamodithioate) is sourced from PubChem (CID 158653057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).