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

C23H21N3OS — CID 108897255

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

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[(2-methylphenyl)methyl]urea (PubChem CID 108897255) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[(2-methylphenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[(2-methylphenyl)methyl]urea
• PubChem CID: 108897255
• Molecular Formula: C23H21N3OS
• Molecular Weight: 387.51 g/mol
• Exact Mass: 387.14
• IUPAC Name: 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[(2-methylphenyl)methyl]urea
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)NCc4ccccc4C)cc3)sc2c1
• InChI: InChI=1S/C23H21N3OS/c1-15-7-12-20-21(13-15)28-22(26-20)17-8-10-19(11-9-17)25-23(27)24-14-18-6-4-3-5-16(18)2/h3-13H,14H2,1-2H3,(H2,24,25,27)
• InChIKey: GCNNNTZWUQAGSV-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.51
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[(2-methylphenyl)methyl]urea (CID 108897255) is 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[(2-methylphenyl)methyl]urea.

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

The canonical SMILES for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[(2-methylphenyl)methyl]urea is Cc1ccc2nc(-c3ccc(NC(=O)NCc4ccccc4C)cc3)sc2c1.

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

The InChIKey is GCNNNTZWUQAGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-15-7-12-20-21(13-15)28-22(26-20)17-8-10-19(11-9-17)25-23(27)24-14-18-6-4-3-5-16(18)2/h3-13H,14H2,1-2H3,(H2,24,25,27).

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

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[(2-methylphenyl)methyl]urea has a molecular weight of 387.51 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[(2-methylphenyl)methyl]urea is sourced from PubChem (CID 108897255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).