1-(3-bromophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide

C20H15BrN4OS2 — CID 55556444

About 1-(3-bromophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide

1-(3-bromophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 55556444) has the molecular formula C20H15BrN4OS2 and a molecular weight of 471.41 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 55556444
• Molecular Formula: C20H15BrN4OS2
• Molecular Weight: 471.41 g/mol
• Exact Mass: 469.99
• IUPAC Name: 1-(3-bromophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: N#Cc1ccc(CSc2nnc(NC(=O)C3(c4cccc(Br)c4)CC3)s2)cc1
• InChI: InChI=1S/C20H15BrN4OS2/c21-16-3-1-2-15(10-16)20(8-9-20)17(26)23-18-24-25-19(28-18)27-12-14-6-4-13(11-22)5-7-14/h1-7,10H,8-9,12H2,(H,23,24,26)
• InChIKey: HTBJWRRJGFLRKW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.41
LogP ≤ 5	5.13
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 1-(3-bromophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(3-bromophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide (CID 55556444) is 1-(3-bromophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(3-bromophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(3-bromophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide is N#Cc1ccc(CSc2nnc(NC(=O)C3(c4cccc(Br)c4)CC3)s2)cc1.

What is the InChIKey of 1-(3-bromophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?

The InChIKey is HTBJWRRJGFLRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4OS2/c21-16-3-1-2-15(10-16)20(8-9-20)17(26)23-18-24-25-19(28-18)27-12-14-6-4-13(11-22)5-7-14/h1-7,10H,8-9,12H2,(H,23,24,26).

What are the key properties of 1-(3-bromophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?

1-(3-bromophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 471.41 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 55556444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).