1-[2-[4-(5-amino-1,3-benzoxazol-2-yl)butyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea

C28H26N6OS — CID 6417821

About 1-[2-[4-(5-amino-1,3-benzoxazol-2-yl)butyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea

1-[2-[4-(5-amino-1,3-benzoxazol-2-yl)butyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea (PubChem CID 6417821) has the molecular formula C28H26N6OS and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-[2-[4-(5-amino-1,3-benzoxazol-2-yl)butyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea.

Molecular Properties

• Compound Name: 1-[2-[4-(5-amino-1,3-benzoxazol-2-yl)butyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
• PubChem CID: 6417821
• Molecular Formula: C28H26N6OS
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.19
• IUPAC Name: 1-[2-[4-(5-amino-1,3-benzoxazol-2-yl)butyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
• SMILES: Nc1ccc2oc(CCCCc3ccccc3NC(=S)Nc3ccc(-c4ccccc4)nn3)nc2c1
• InChI: InChI=1S/C28H26N6OS/c29-21-14-16-25-24(18-21)30-27(35-25)13-7-5-11-19-10-4-6-12-22(19)31-28(36)32-26-17-15-23(33-34-26)20-8-2-1-3-9-20/h1-4,6,8-10,12,14-18H,5,7,11,13,29H2,(H2,31,32,34,36)
• InChIKey: VHELVCLAVYLXJO-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 101.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(5-amino-1,3-benzoxazol-2-yl)butyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?

The IUPAC name of 1-[2-[4-(5-amino-1,3-benzoxazol-2-yl)butyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea (CID 6417821) is 1-[2-[4-(5-amino-1,3-benzoxazol-2-yl)butyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea.

What is the SMILES notation for 1-[2-[4-(5-amino-1,3-benzoxazol-2-yl)butyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?

The canonical SMILES for 1-[2-[4-(5-amino-1,3-benzoxazol-2-yl)butyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea is Nc1ccc2oc(CCCCc3ccccc3NC(=S)Nc3ccc(-c4ccccc4)nn3)nc2c1.

What is the InChIKey of 1-[2-[4-(5-amino-1,3-benzoxazol-2-yl)butyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?

The InChIKey is VHELVCLAVYLXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6OS/c29-21-14-16-25-24(18-21)30-27(35-25)13-7-5-11-19-10-4-6-12-22(19)31-28(36)32-26-17-15-23(33-34-26)20-8-2-1-3-9-20/h1-4,6,8-10,12,14-18H,5,7,11,13,29H2,(H2,31,32,34,36).

What are the key properties of 1-[2-[4-(5-amino-1,3-benzoxazol-2-yl)butyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?

1-[2-[4-(5-amino-1,3-benzoxazol-2-yl)butyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea has a molecular weight of 494.62 g/mol, XLogP of 6.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(5-amino-1,3-benzoxazol-2-yl)butyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea is sourced from PubChem (CID 6417821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).