[2-[[5-[[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate

C21H30N6O2S6 — CID 71654642

About [2-[[5-[[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate

[2-[[5-[[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 71654642) has the molecular formula C21H30N6O2S6 and a molecular weight of 590.91 g/mol. Its IUPAC name is [2-[[5-[[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

• Compound Name: [2-[[5-[[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
• PubChem CID: 71654642
• Molecular Formula: C21H30N6O2S6
• Molecular Weight: 590.91 g/mol
• Exact Mass: 590.08
• IUPAC Name: [2-[[5-[[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
• SMILES: CCN(CC)C(=S)SCC(=O)Nc1ncc(Cc2cnc(NC(=O)CSC(=S)N(CC)CC)s2)s1
• InChI: InChI=1S/C21H30N6O2S6/c1-5-26(6-2)20(30)32-12-16(28)24-18-22-10-14(34-18)9-15-11-23-19(35-15)25-17(29)13-33-21(31)27(7-3)8-4/h10-11H,5-9,12-13H2,1-4H3,(H,22,24,28)(H,23,25,29)
• InChIKey: WIBMBEYHSZYDNQ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.91
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?

The IUPAC name of [2-[[5-[[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 71654642) is [2-[[5-[[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.

What is the SMILES notation for [2-[[5-[[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?

The canonical SMILES for [2-[[5-[[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)Nc1ncc(Cc2cnc(NC(=O)CSC(=S)N(CC)CC)s2)s1.

What is the InChIKey of [2-[[5-[[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?

The InChIKey is WIBMBEYHSZYDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S6/c1-5-26(6-2)20(30)32-12-16(28)24-18-22-10-14(34-18)9-15-11-23-19(35-15)25-17(29)13-33-21(31)27(7-3)8-4/h10-11H,5-9,12-13H2,1-4H3,(H,22,24,28)(H,23,25,29).

What are the key properties of [2-[[5-[[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?

[2-[[5-[[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 590.91 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-[[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 71654642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).