5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

C7H8N4S6 — CID 21357250

About 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 21357250) has the molecular formula C7H8N4S6 and a molecular weight of 340.57 g/mol. Its IUPAC name is 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

• Compound Name: 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
• PubChem CID: 21357250
• Molecular Formula: C7H8N4S6
• Molecular Weight: 340.57 g/mol
• Exact Mass: 339.91
• IUPAC Name: 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
• SMILES: CC(CSc1n[nH]c(=S)s1)Sc1n[nH]c(=S)s1
• InChI: InChI=1S/C7H8N4S6/c1-3(15-7-11-9-5(13)17-7)2-14-6-10-8-4(12)16-6/h3H,2H2,1H3,(H,8,12)(H,9,13)
• InChIKey: KBRBOUZRBJYBIF-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.57
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
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 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?

The IUPAC name of 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 21357250) is 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

What is the SMILES notation for 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?

The canonical SMILES for 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is CC(CSc1n[nH]c(=S)s1)Sc1n[nH]c(=S)s1.

What is the InChIKey of 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?

The InChIKey is KBRBOUZRBJYBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4S6/c1-3(15-7-11-9-5(13)17-7)2-14-6-10-8-4(12)16-6/h3H,2H2,1H3,(H,8,12)(H,9,13).

What are the key properties of 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?

5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 340.57 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 21357250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).