3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole-2-thione

C17H22N4S4 — CID 9284820

About 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole-2-thione

3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole-2-thione (PubChem CID 9284820) has the molecular formula C17H22N4S4 and a molecular weight of 410.66 g/mol. Its IUPAC name is 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole-2-thione.

Molecular Properties

• Compound Name: 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole-2-thione
• PubChem CID: 9284820
• Molecular Formula: C17H22N4S4
• Molecular Weight: 410.66 g/mol
• Exact Mass: 410.07
• IUPAC Name: 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole-2-thione
• SMILES: CC(C)CSc1nn(CN(C)[C@@H](C)c2nc3ccccc3s2)c(=S)s1
• InChI: InChI=1S/C17H22N4S4/c1-11(2)9-23-16-19-21(17(22)25-16)10-20(4)12(3)15-18-13-7-5-6-8-14(13)24-15/h5-8,11-12H,9-10H2,1-4H3/t12-/m0/s1
• InChIKey: HTBYWQORIBPWSH-LBPRGKRZSA-N
• XLogP: 5.68
• TPSA: 33.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.66
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole-2-thione?

The IUPAC name of 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole-2-thione (CID 9284820) is 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole-2-thione.

What is the SMILES notation for 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole-2-thione?

The canonical SMILES for 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole-2-thione is CC(C)CSc1nn(CN(C)[C@@H](C)c2nc3ccccc3s2)c(=S)s1.

What is the InChIKey of 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole-2-thione?

The InChIKey is HTBYWQORIBPWSH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N4S4/c1-11(2)9-23-16-19-21(17(22)25-16)10-20(4)12(3)15-18-13-7-5-6-8-14(13)24-15/h5-8,11-12H,9-10H2,1-4H3/t12-/m0/s1.

What are the key properties of 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole-2-thione?

3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole-2-thione has a molecular weight of 410.66 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 9284820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).