1-(2,5-difluorophenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;bis(1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea)

C68H56F2N12O3S3 — CID 158688299

About 1-(2,5-difluorophenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;bis(1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea)

1-(2,5-difluorophenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;bis(1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea) (PubChem CID 158688299) has the molecular formula C68H56F2N12O3S3 and a molecular weight of 1223.47 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;bis(1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea).

Molecular Properties

• Compound Name: 1-(2,5-difluorophenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;bis(1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea)
• PubChem CID: 158688299
• Molecular Formula: C68H56F2N12O3S3
• Molecular Weight: 1223.47 g/mol
• Exact Mass: 1222.37
• IUPAC Name: 1-(2,5-difluorophenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;bis(1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea)
• SMILES: Cc1ccc(NC(=O)Nc2cccc(-c3sc(C)nc3-c3ccncc3)c2)cc1.Cc1ccc(NC(=O)Nc2cccc(-c3sc(C)nc3-c3ccncc3)c2)cc1.Cc1nc(-c2ccncc2)c(-c2cccc(NC(=O)Nc3cc(F)ccc3F)c2)s1
• InChI: InChI=1S/2C23H20N4OS.C22H16F2N4OS/c2*1-15-6-8-19(9-7-15)26-23(28)27-20-5-3-4-18(14-20)22-21(25-16(2)29-22)17-10-12-24-13-11-17;1-13-26-20(14-7-9-25-10-8-14)21(30-13)15-3-2-4-17(11-15)27-22(29)28-19-12-16(23)5-6-18(19)24/h2*3-14H,1-2H3,(H2,26,27,28);2-12H,1H3,(H2,27,28,29)
• InChIKey: IGAFQOQMMMBFJR-UHFFFAOYSA-N
• XLogP: 18.37
• TPSA: 200.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1223.47
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;bis(1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea)?

The IUPAC name of 1-(2,5-difluorophenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;bis(1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea) (CID 158688299) is 1-(2,5-difluorophenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;bis(1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea).

What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;bis(1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea)?

The canonical SMILES for 1-(2,5-difluorophenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;bis(1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea) is Cc1ccc(NC(=O)Nc2cccc(-c3sc(C)nc3-c3ccncc3)c2)cc1.Cc1ccc(NC(=O)Nc2cccc(-c3sc(C)nc3-c3ccncc3)c2)cc1.Cc1nc(-c2ccncc2)c(-c2cccc(NC(=O)Nc3cc(F)ccc3F)c2)s1.

What is the InChIKey of 1-(2,5-difluorophenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;bis(1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea)?

The InChIKey is IGAFQOQMMMBFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H20N4OS.C22H16F2N4OS/c2*1-15-6-8-19(9-7-15)26-23(28)27-20-5-3-4-18(14-20)22-21(25-16(2)29-22)17-10-12-24-13-11-17;1-13-26-20(14-7-9-25-10-8-14)21(30-13)15-3-2-4-17(11-15)27-22(29)28-19-12-16(23)5-6-18(19)24/h2*3-14H,1-2H3,(H2,26,27,28);2-12H,1H3,(H2,27,28,29).

What are the key properties of 1-(2,5-difluorophenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;bis(1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea)?

1-(2,5-difluorophenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;bis(1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea) has a molecular weight of 1223.47 g/mol, XLogP of 18.37, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-difluorophenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;bis(1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea) is sourced from PubChem (CID 158688299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).