zinc;bis(N,N-dibutylcarbamodithioate);morpholine

C22H45N3OS4Zn — CID 56841417

IUPACzinc;bis(N,N-dibutylcarbamodithioate);morpholine
SMILESC1COCCN1.CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2]
InChIInChI=1S/2C9H19NS2.C4H9NO.Zn/c2*1-3-5-7-10(9(11)12)8-6-4-2;1-3-6-4-2-5-1;/h2*3-8H2,1-2H3,(H,11,12);5H,1-4H2;/q;;;+2/p-2
InChIKeyZWPPKFSDFHKDDB-UHFFFAOYSA-L
MW561.28 g/mol
LogP5.04
Rot. Bonds12

About zinc;bis(N,N-dibutylcarbamodithioate);morpholine

zinc;bis(N,N-dibutylcarbamodithioate);morpholine (PubChem CID 56841417) has the molecular formula C22H45N3OS4Zn and a molecular weight of 561.28 g/mol. Its IUPAC name is zinc;bis(N,N-dibutylcarbamodithioate);morpholine.

Molecular Properties

Compound Namezinc;bis(N,N-dibutylcarbamodithioate);morpholine
PubChem CID56841417
Molecular FormulaC22H45N3OS4Zn
Molecular Weight561.28 g/mol
Exact Mass559.17
IUPAC Namezinc;bis(N,N-dibutylcarbamodithioate);morpholine
SMILESC1COCCN1.CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2]
InChIInChI=1S/2C9H19NS2.C4H9NO.Zn/c2*1-3-5-7-10(9(11)12)8-6-4-2;1-3-6-4-2-5-1;/h2*3-8H2,1-2H3,(H,11,12);5H,1-4H2;/q;;;+2/p-2
InChIKeyZWPPKFSDFHKDDB-UHFFFAOYSA-L
XLogP5.04
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.28
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of zinc;bis(N,N-dibutylcarbamodithioate);morpholine?
The IUPAC name of zinc;bis(N,N-dibutylcarbamodithioate);morpholine (CID 56841417) is zinc;bis(N,N-dibutylcarbamodithioate);morpholine.
What is the SMILES notation for zinc;bis(N,N-dibutylcarbamodithioate);morpholine?
The canonical SMILES for zinc;bis(N,N-dibutylcarbamodithioate);morpholine is C1COCCN1.CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2].
What is the InChIKey of zinc;bis(N,N-dibutylcarbamodithioate);morpholine?
The InChIKey is ZWPPKFSDFHKDDB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H19NS2.C4H9NO.Zn/c2*1-3-5-7-10(9(11)12)8-6-4-2;1-3-6-4-2-5-1;/h2*3-8H2,1-2H3,(H,11,12);5H,1-4H2;/q;;;+2/p-2.
What are the key properties of zinc;bis(N,N-dibutylcarbamodithioate);morpholine?
zinc;bis(N,N-dibutylcarbamodithioate);morpholine has a molecular weight of 561.28 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(N,N-dibutylcarbamodithioate);morpholine is sourced from PubChem (CID 56841417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).