1-[2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine

C19H22N10O4S3 — CID 10554697

About 1-[2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine

1-[2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine (PubChem CID 10554697) has the molecular formula C19H22N10O4S3 and a molecular weight of 550.65 g/mol. Its IUPAC name is 1-[2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
• PubChem CID: 10554697
• Molecular Formula: C19H22N10O4S3
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.10
• IUPAC Name: 1-[2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
• SMILES: N#CN/C(=N\CCSCc1csc(N=C(N)N)n1)NCCOc1nonc1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H22N10O4S3/c20-12-25-18(24-7-9-34-10-13-11-35-19(26-13)27-17(21)22)23-6-8-32-15-16(29-33-28-15)36(30,31)14-4-2-1-3-5-14/h1-5,11H,6-10H2,(H2,23,24,25)(H4,21,22,26,27)
• InChIKey: PAVFKMXKGGWGPH-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 219.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?

The IUPAC name of 1-[2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine (CID 10554697) is 1-[2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine.

What is the SMILES notation for 1-[2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?

The canonical SMILES for 1-[2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine is N#CN/C(=N\CCSCc1csc(N=C(N)N)n1)NCCOc1nonc1S(=O)(=O)c1ccccc1.

What is the InChIKey of 1-[2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?

The InChIKey is PAVFKMXKGGWGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N10O4S3/c20-12-25-18(24-7-9-34-10-13-11-35-19(26-13)27-17(21)22)23-6-8-32-15-16(29-33-28-15)36(30,31)14-4-2-1-3-5-14/h1-5,11H,6-10H2,(H2,23,24,25)(H4,21,22,26,27).

What are the key properties of 1-[2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?

1-[2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine has a molecular weight of 550.65 g/mol, XLogP of 0.59, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 10554697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).