dizinc;bis(N,N-dibutylcarbamodithioate);bis(N,N-diethylcarbamodithioate);1,2-diphenylguanidine

C41H69N7S8Zn2 — CID 138756229

IUPACdizinc;bis(N,N-dibutylcarbamodithioate);bis(N,N-diethylcarbamodithioate);1,2-diphenylguanidine
SMILESCCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].N/C(=N\c1ccccc1)Nc1ccccc1.[Zn+2].[Zn+2]
InChIInChI=1S/C13H13N3.2C9H19NS2.2C5H11NS2.2Zn/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;2*1-3-5-7-10(9(11)12)8-6-4-2;2*1-3-6(4-2)5(7)8;;/h1-10H,(H3,14,15,16);2*3-8H2,1-2H3,(H,11,12);2*3-4H2,1-2H3,(H,7,8);;/q;;;;;2*+2/p-4
InChIKeyLZTCCFUMVXQARJ-UHFFFAOYSA-J
MW1047.37 g/mol
LogP10.50
Rot. Bonds18

About dizinc;bis(N,N-dibutylcarbamodithioate);bis(N,N-diethylcarbamodithioate);1,2-diphenylguanidine

dizinc;bis(N,N-dibutylcarbamodithioate);bis(N,N-diethylcarbamodithioate);1,2-diphenylguanidine (PubChem CID 138756229) has the molecular formula C41H69N7S8Zn2 and a molecular weight of 1047.37 g/mol. Its IUPAC name is dizinc;bis(N,N-dibutylcarbamodithioate);bis(N,N-diethylcarbamodithioate);1,2-diphenylguanidine.

Molecular Properties

Compound Namedizinc;bis(N,N-dibutylcarbamodithioate);bis(N,N-diethylcarbamodithioate);1,2-diphenylguanidine
PubChem CID138756229
Molecular FormulaC41H69N7S8Zn2
Molecular Weight1047.37 g/mol
Exact Mass1043.20
IUPAC Namedizinc;bis(N,N-dibutylcarbamodithioate);bis(N,N-diethylcarbamodithioate);1,2-diphenylguanidine
SMILESCCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].N/C(=N\c1ccccc1)Nc1ccccc1.[Zn+2].[Zn+2]
InChIInChI=1S/C13H13N3.2C9H19NS2.2C5H11NS2.2Zn/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;2*1-3-5-7-10(9(11)12)8-6-4-2;2*1-3-6(4-2)5(7)8;;/h1-10H,(H3,14,15,16);2*3-8H2,1-2H3,(H,11,12);2*3-4H2,1-2H3,(H,7,8);;/q;;;;;2*+2/p-4
InChIKeyLZTCCFUMVXQARJ-UHFFFAOYSA-J
XLogP10.50
TPSA63.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.37
LogP ≤ 510.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 dizinc;bis(N,N-dibutylcarbamodithioate);bis(N,N-diethylcarbamodithioate);1,2-diphenylguanidine?
The IUPAC name of dizinc;bis(N,N-dibutylcarbamodithioate);bis(N,N-diethylcarbamodithioate);1,2-diphenylguanidine (CID 138756229) is dizinc;bis(N,N-dibutylcarbamodithioate);bis(N,N-diethylcarbamodithioate);1,2-diphenylguanidine.
What is the SMILES notation for dizinc;bis(N,N-dibutylcarbamodithioate);bis(N,N-diethylcarbamodithioate);1,2-diphenylguanidine?
The canonical SMILES for dizinc;bis(N,N-dibutylcarbamodithioate);bis(N,N-diethylcarbamodithioate);1,2-diphenylguanidine is CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].N/C(=N\c1ccccc1)Nc1ccccc1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;bis(N,N-dibutylcarbamodithioate);bis(N,N-diethylcarbamodithioate);1,2-diphenylguanidine?
The InChIKey is LZTCCFUMVXQARJ-UHFFFAOYSA-J. The full InChI is InChI=1S/C13H13N3.2C9H19NS2.2C5H11NS2.2Zn/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;2*1-3-5-7-10(9(11)12)8-6-4-2;2*1-3-6(4-2)5(7)8;;/h1-10H,(H3,14,15,16);2*3-8H2,1-2H3,(H,11,12);2*3-4H2,1-2H3,(H,7,8);;/q;;;;;2*+2/p-4.
What are the key properties of dizinc;bis(N,N-dibutylcarbamodithioate);bis(N,N-diethylcarbamodithioate);1,2-diphenylguanidine?
dizinc;bis(N,N-dibutylcarbamodithioate);bis(N,N-diethylcarbamodithioate);1,2-diphenylguanidine has a molecular weight of 1047.37 g/mol, XLogP of 10.50, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(N,N-dibutylcarbamodithioate);bis(N,N-diethylcarbamodithioate);1,2-diphenylguanidine is sourced from PubChem (CID 138756229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).