2-propan-2-ylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

C17H17N3OS4 — CID 112773123

About 2-propan-2-ylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

2-propan-2-ylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 112773123) has the molecular formula C17H17N3OS4 and a molecular weight of 407.61 g/mol. Its IUPAC name is 2-propan-2-ylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-propan-2-ylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 112773123
• Molecular Formula: C17H17N3OS4
• Molecular Weight: 407.61 g/mol
• Exact Mass: 407.03
• IUPAC Name: 2-propan-2-ylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CC(C)Sc1ccccc1C(=O)Nc1nnc(SCc2cccs2)s1
• InChI: InChI=1S/C17H17N3OS4/c1-11(2)24-14-8-4-3-7-13(14)15(21)18-16-19-20-17(25-16)23-10-12-6-5-9-22-12/h3-9,11H,10H2,1-2H3,(H,18,19,21)
• InChIKey: UCRJDZASZTWXCK-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.61
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2-propan-2-ylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 112773123) is 2-propan-2-ylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 2-propan-2-ylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 2-propan-2-ylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is CC(C)Sc1ccccc1C(=O)Nc1nnc(SCc2cccs2)s1.

What is the InChIKey of 2-propan-2-ylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is UCRJDZASZTWXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS4/c1-11(2)24-14-8-4-3-7-13(14)15(21)18-16-19-20-17(25-16)23-10-12-6-5-9-22-12/h3-9,11H,10H2,1-2H3,(H,18,19,21).

What are the key properties of 2-propan-2-ylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?

2-propan-2-ylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 407.61 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-ylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 112773123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).