zinc;bis(2,4,5-trichlorophenyl)phosphane;diethylcarbamodithioic acid;1-(dithiocarboxyamino)propan-2-ylcarbamodithioic acid

C22H26Cl6N3PS6Zn+2 — CID 172797043

IUPACzinc;bis(2,4,5-trichlorophenyl)phosphane;diethylcarbamodithioic acid;1-(dithiocarboxyamino)propan-2-ylcarbamodithioic acid
SMILESCC(CNC(=S)S)NC(=S)S.CCN(CC)C(=S)S.Clc1cc(Cl)c(Pc2cc(Cl)c(Cl)cc2Cl)cc1Cl.[Zn+2]
InChIInChI=1S/C12H5Cl6P.C5H10N2S4.C5H11NS2.Zn/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18;1-3(7-5(10)11)2-6-4(8)9;1-3-6(4-2)5(7)8;/h1-4,19H;3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);3-4H2,1-2H3,(H,7,8);/q;;;+2
InChIKeyQIPLMGOXCOYDTF-UHFFFAOYSA-N
MW833.95 g/mol
LogP8.76
Rot. Bonds7

About zinc;bis(2,4,5-trichlorophenyl)phosphane;diethylcarbamodithioic acid;1-(dithiocarboxyamino)propan-2-ylcarbamodithioic acid

zinc;bis(2,4,5-trichlorophenyl)phosphane;diethylcarbamodithioic acid;1-(dithiocarboxyamino)propan-2-ylcarbamodithioic acid (PubChem CID 172797043) has the molecular formula C22H26Cl6N3PS6Zn+2 and a molecular weight of 833.95 g/mol. Its IUPAC name is zinc;bis(2,4,5-trichlorophenyl)phosphane;diethylcarbamodithioic acid;1-(dithiocarboxyamino)propan-2-ylcarbamodithioic acid.

Molecular Properties

Compound Namezinc;bis(2,4,5-trichlorophenyl)phosphane;diethylcarbamodithioic acid;1-(dithiocarboxyamino)propan-2-ylcarbamodithioic acid
PubChem CID172797043
Molecular FormulaC22H26Cl6N3PS6Zn+2
Molecular Weight833.95 g/mol
Exact Mass828.76
IUPAC Namezinc;bis(2,4,5-trichlorophenyl)phosphane;diethylcarbamodithioic acid;1-(dithiocarboxyamino)propan-2-ylcarbamodithioic acid
SMILESCC(CNC(=S)S)NC(=S)S.CCN(CC)C(=S)S.Clc1cc(Cl)c(Pc2cc(Cl)c(Cl)cc2Cl)cc1Cl.[Zn+2]
InChIInChI=1S/C12H5Cl6P.C5H10N2S4.C5H11NS2.Zn/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18;1-3(7-5(10)11)2-6-4(8)9;1-3-6(4-2)5(7)8;/h1-4,19H;3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);3-4H2,1-2H3,(H,7,8);/q;;;+2
InChIKeyQIPLMGOXCOYDTF-UHFFFAOYSA-N
XLogP8.76
TPSA27.30 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.95
LogP ≤ 58.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze zinc;bis(2,4,5-trichlorophenyl)phosphane;diethylcarbamodithioic acid;1-(dithiocarboxyamino)propan-2-ylcarbamodithioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of zinc;bis(2,4,5-trichlorophenyl)phosphane;diethylcarbamodithioic acid;1-(dithiocarboxyamino)propan-2-ylcarbamodithioic acid?
The IUPAC name of zinc;bis(2,4,5-trichlorophenyl)phosphane;diethylcarbamodithioic acid;1-(dithiocarboxyamino)propan-2-ylcarbamodithioic acid (CID 172797043) is zinc;bis(2,4,5-trichlorophenyl)phosphane;diethylcarbamodithioic acid;1-(dithiocarboxyamino)propan-2-ylcarbamodithioic acid.
What is the SMILES notation for zinc;bis(2,4,5-trichlorophenyl)phosphane;diethylcarbamodithioic acid;1-(dithiocarboxyamino)propan-2-ylcarbamodithioic acid?
The canonical SMILES for zinc;bis(2,4,5-trichlorophenyl)phosphane;diethylcarbamodithioic acid;1-(dithiocarboxyamino)propan-2-ylcarbamodithioic acid is CC(CNC(=S)S)NC(=S)S.CCN(CC)C(=S)S.Clc1cc(Cl)c(Pc2cc(Cl)c(Cl)cc2Cl)cc1Cl.[Zn+2].
What is the InChIKey of zinc;bis(2,4,5-trichlorophenyl)phosphane;diethylcarbamodithioic acid;1-(dithiocarboxyamino)propan-2-ylcarbamodithioic acid?
The InChIKey is QIPLMGOXCOYDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl6P.C5H10N2S4.C5H11NS2.Zn/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18;1-3(7-5(10)11)2-6-4(8)9;1-3-6(4-2)5(7)8;/h1-4,19H;3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);3-4H2,1-2H3,(H,7,8);/q;;;+2.
What are the key properties of zinc;bis(2,4,5-trichlorophenyl)phosphane;diethylcarbamodithioic acid;1-(dithiocarboxyamino)propan-2-ylcarbamodithioic acid?
zinc;bis(2,4,5-trichlorophenyl)phosphane;diethylcarbamodithioic acid;1-(dithiocarboxyamino)propan-2-ylcarbamodithioic acid has a molecular weight of 833.95 g/mol, XLogP of 8.76, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(2,4,5-trichlorophenyl)phosphane;diethylcarbamodithioic acid;1-(dithiocarboxyamino)propan-2-ylcarbamodithioic acid is sourced from PubChem (CID 172797043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).