1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea

C25H25N3O2S — CID 108881442

About 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea (PubChem CID 108881442) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea.

Molecular Properties

• Compound Name: 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
• PubChem CID: 108881442
• Molecular Formula: C25H25N3O2S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.17
• IUPAC Name: 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
• SMILES: Cc1ccc(OCCCNC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
• InChI: InChI=1S/C25H25N3O2S/c1-17-4-11-21(12-5-17)30-15-3-14-26-25(29)27-20-9-7-19(8-10-20)24-28-22-13-6-18(2)16-23(22)31-24/h4-13,16H,3,14-15H2,1-2H3,(H2,26,27,29)
• InChIKey: LHUWQHWNOKENRI-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea?

The IUPAC name of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea (CID 108881442) is 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea.

What is the SMILES notation for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea?

The canonical SMILES for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea is Cc1ccc(OCCCNC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1.

What is the InChIKey of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea?

The InChIKey is LHUWQHWNOKENRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-17-4-11-21(12-5-17)30-15-3-14-26-25(29)27-20-9-7-19(8-10-20)24-28-22-13-6-18(2)16-23(22)31-24/h4-13,16H,3,14-15H2,1-2H3,(H2,26,27,29).

What are the key properties of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea?

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea has a molecular weight of 431.56 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea is sourced from PubChem (CID 108881442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).