2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C14H15Cl2N3OS3 — CID 100588216

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 100588216) has the molecular formula C14H15Cl2N3OS3 and a molecular weight of 408.40 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 100588216
• Molecular Formula: C14H15Cl2N3OS3
• Molecular Weight: 408.40 g/mol
• Exact Mass: 406.98
• IUPAC Name: 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: CC(C)Sc1nnc(NC(=O)CSCc2c(Cl)cccc2Cl)s1
• InChI: InChI=1S/C14H15Cl2N3OS3/c1-8(2)22-14-19-18-13(23-14)17-12(20)7-21-6-9-10(15)4-3-5-11(9)16/h3-5,8H,6-7H2,1-2H3,(H,17,18,20)
• InChIKey: MQQBEZYDSWDYEE-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.40
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(2,6-dichlorophenyl)methylsulfanyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 100588216) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CC(C)Sc1nnc(NC(=O)CSCc2c(Cl)cccc2Cl)s1.

What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is MQQBEZYDSWDYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3OS3/c1-8(2)22-14-19-18-13(23-14)17-12(20)7-21-6-9-10(15)4-3-5-11(9)16/h3-5,8H,6-7H2,1-2H3,(H,17,18,20).

What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 408.40 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 100588216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).