4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide

C18H13N5OS4 — CID 55477572

About 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide

4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 55477572) has the molecular formula C18H13N5OS4 and a molecular weight of 443.60 g/mol. Its IUPAC name is 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide
• PubChem CID: 55477572
• Molecular Formula: C18H13N5OS4
• Molecular Weight: 443.60 g/mol
• Exact Mass: 443.00
• IUPAC Name: 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide
• SMILES: O=C(Nc1nncs1)c1ccc(-n2nc(SCc3ccccc3)sc2=S)cc1
• InChI: InChI=1S/C18H13N5OS4/c24-15(20-16-21-19-11-27-16)13-6-8-14(9-7-13)23-18(25)28-17(22-23)26-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,21,24)
• InChIKey: OOCBARIBFGMUCS-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.60
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide?

The IUPAC name of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide (CID 55477572) is 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide.

What is the SMILES notation for 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide?

The canonical SMILES for 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide is O=C(Nc1nncs1)c1ccc(-n2nc(SCc3ccccc3)sc2=S)cc1.

What is the InChIKey of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide?

The InChIKey is OOCBARIBFGMUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5OS4/c24-15(20-16-21-19-11-27-16)13-6-8-14(9-7-13)23-18(25)28-17(22-23)26-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,21,24).

What are the key properties of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide?

4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 443.60 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 55477572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).