3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione

C18H26N3O2S3+ — CID 9285389

About 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione

3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione (PubChem CID 9285389) has the molecular formula C18H26N3O2S3+ and a molecular weight of 412.63 g/mol. Its IUPAC name is 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

• Compound Name: 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
• PubChem CID: 9285389
• Molecular Formula: C18H26N3O2S3+
• Molecular Weight: 412.63 g/mol
• Exact Mass: 412.12
• IUPAC Name: 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
• SMILES: CCCSc1nn(C[NH+]2CCC[C@@H]2c2cc(OC)ccc2OC)c(=S)s1
• InChI: InChI=1S/C18H25N3O2S3/c1-4-10-25-17-19-21(18(24)26-17)12-20-9-5-6-15(20)14-11-13(22-2)7-8-16(14)23-3/h7-8,11,15H,4-6,9-10,12H2,1-3H3/p+1/t15-/m1/s1
• InChIKey: HBYHXVIOCXMCKN-OAHLLOKOSA-O
• XLogP: 3.57
• TPSA: 40.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.63
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
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 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione?

The IUPAC name of 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione (CID 9285389) is 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione.

What is the SMILES notation for 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione?

The canonical SMILES for 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione is CCCSc1nn(C[NH+]2CCC[C@@H]2c2cc(OC)ccc2OC)c(=S)s1.

What is the InChIKey of 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione?

The InChIKey is HBYHXVIOCXMCKN-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H25N3O2S3/c1-4-10-25-17-19-21(18(24)26-17)12-20-9-5-6-15(20)14-11-13(22-2)7-8-16(14)23-3/h7-8,11,15H,4-6,9-10,12H2,1-3H3/p+1/t15-/m1/s1.

What are the key properties of 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione?

3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione has a molecular weight of 412.63 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 9285389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).