[2-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate

C24H28N4O2S4 — CID 126338637

About [2-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate

[2-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 126338637) has the molecular formula C24H28N4O2S4 and a molecular weight of 532.78 g/mol. Its IUPAC name is [2-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

• Compound Name: [2-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
• PubChem CID: 126338637
• Molecular Formula: C24H28N4O2S4
• Molecular Weight: 532.78 g/mol
• Exact Mass: 532.11
• IUPAC Name: [2-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
• SMILES: CCN(CC)C(=S)SCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(C)cc3C)sc2c1
• InChI: InChI=1S/C24H28N4O2S4/c1-5-28(6-2)24(31)33-14-21(29)25-17-8-10-19-20(12-17)34-23(27-19)32-13-22(30)26-18-9-7-15(3)11-16(18)4/h7-12H,5-6,13-14H2,1-4H3,(H,25,29)(H,26,30)
• InChIKey: GBNDOUZEWFVFJG-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.78
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?

The IUPAC name of [2-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 126338637) is [2-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.

What is the SMILES notation for [2-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?

The canonical SMILES for [2-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(C)cc3C)sc2c1.

What is the InChIKey of [2-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?

The InChIKey is GBNDOUZEWFVFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S4/c1-5-28(6-2)24(31)33-14-21(29)25-17-8-10-19-20(12-17)34-23(27-19)32-13-22(30)26-18-9-7-15(3)11-16(18)4/h7-12H,5-6,13-14H2,1-4H3,(H,25,29)(H,26,30).

What are the key properties of [2-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?

[2-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 532.78 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 126338637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).