1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea

C21H17N5O3S — CID 118717862

About 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea

1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea (PubChem CID 118717862) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

• Compound Name: 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
• PubChem CID: 118717862
• Molecular Formula: C21H17N5O3S
• Molecular Weight: 419.47 g/mol
• Exact Mass: 419.11
• IUPAC Name: 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
• SMILES: [O-][n+]1onc2ccc(COc3ccc(/C=N/NC(=S)Nc4ccccc4)cc3)cc21
• InChI: InChI=1S/C21H17N5O3S/c27-26-20-12-16(8-11-19(20)25-29-26)14-28-18-9-6-15(7-10-18)13-22-24-21(30)23-17-4-2-1-3-5-17/h1-13H,14H2,(H2,23,24,30)/b22-13+
• InChIKey: WNSFSEDWGOLSMJ-LPYMAVHISA-N
• XLogP: 3.36
• TPSA: 98.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.47
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?

The IUPAC name of 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea (CID 118717862) is 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea.

What is the SMILES notation for 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?

The canonical SMILES for 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea is [O-][n+]1onc2ccc(COc3ccc(/C=N/NC(=S)Nc4ccccc4)cc3)cc21.

What is the InChIKey of 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?

The InChIKey is WNSFSEDWGOLSMJ-LPYMAVHISA-N. The full InChI is InChI=1S/C21H17N5O3S/c27-26-20-12-16(8-11-19(20)25-29-26)14-28-18-9-6-15(7-10-18)13-22-24-21(30)23-17-4-2-1-3-5-17/h1-13H,14H2,(H2,23,24,30)/b22-13+.

What are the key properties of 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?

1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea has a molecular weight of 419.47 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 118717862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).