1-(4-methylphenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea

C23H21N5OS — CID 10432011

About 1-(4-methylphenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea

1-(4-methylphenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea (PubChem CID 10432011) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-methylphenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea
• PubChem CID: 10432011
• Molecular Formula: C23H21N5OS
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.15
• IUPAC Name: 1-(4-methylphenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)cc1
• InChI: InChI=1S/C23H21N5OS/c1-15-5-8-18(9-6-15)25-22(29)26-19-10-7-16(2)20(12-19)27-23-28-21(14-30-23)17-4-3-11-24-13-17/h3-14H,1-2H3,(H,27,28)(H2,25,26,29)
• InChIKey: FBLFKZGXBDMGCC-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 78.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(4-methylphenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea (CID 10432011) is 1-(4-methylphenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea.

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

The canonical SMILES for 1-(4-methylphenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)cc1.

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

The InChIKey is FBLFKZGXBDMGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-15-5-8-18(9-6-15)25-22(29)26-19-10-7-16(2)20(12-19)27-23-28-21(14-30-23)17-4-3-11-24-13-17/h3-14H,1-2H3,(H,27,28)(H2,25,26,29).

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

1-(4-methylphenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea has a molecular weight of 415.52 g/mol, XLogP of 6.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylphenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea is sourced from PubChem (CID 10432011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).