N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine

C19H16N8O4S4 — CID 72735841

About N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine

N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine (PubChem CID 72735841) has the molecular formula C19H16N8O4S4 and a molecular weight of 548.66 g/mol. Its IUPAC name is N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine.

Molecular Properties

• Compound Name: N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine
• PubChem CID: 72735841
• Molecular Formula: C19H16N8O4S4
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.02
• IUPAC Name: N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine
• SMILES: O=[N+]([O-])c1ccc(CSc2nnc(NCNc3nnc(SCc4ccc([N+](=O)[O-])cc4)s3)s2)cc1
• InChI: InChI=1S/C19H16N8O4S4/c28-26(29)14-5-1-12(2-6-14)9-32-18-24-22-16(34-18)20-11-21-17-23-25-19(35-17)33-10-13-3-7-15(8-4-13)27(30)31/h1-8H,9-11H2,(H,20,22)(H,21,23)
• InChIKey: SEHLIIFIFQBNHL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 161.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine?

The IUPAC name of N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine (CID 72735841) is N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine.

What is the SMILES notation for N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine?

The canonical SMILES for N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine is O=[N+]([O-])c1ccc(CSc2nnc(NCNc3nnc(SCc4ccc([N+](=O)[O-])cc4)s3)s2)cc1.

What is the InChIKey of N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine?

The InChIKey is SEHLIIFIFQBNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8O4S4/c28-26(29)14-5-1-12(2-6-14)9-32-18-24-22-16(34-18)20-11-21-17-23-25-19(35-17)33-10-13-3-7-15(8-4-13)27(30)31/h1-8H,9-11H2,(H,20,22)(H,21,23).

What are the key properties of N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine?

N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine has a molecular weight of 548.66 g/mol, XLogP of 5.27, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine is sourced from PubChem (CID 72735841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).