1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;bis(1-[2-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea);1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]thiourea

C92H78F3N17O3S5 — CID 159806223

About 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;bis(1-[2-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea);1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]thiourea

1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;bis(1-[2-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea);1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]thiourea (PubChem CID 159806223) has the molecular formula C92H78F3N17O3S5 and a molecular weight of 1687.08 g/mol. Its IUPAC name is 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;bis(1-[2-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea);1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;bis(1-[2-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea);1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]thiourea
• PubChem CID: 159806223
• Molecular Formula: C92H78F3N17O3S5
• Molecular Weight: 1687.08 g/mol
• Exact Mass: 1685.50
• IUPAC Name: 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;bis(1-[2-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea);1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]thiourea
• SMILES: Cc1ccc(NC(=O)Nc2cc(-c3sc(C)nc3-c3ccnc(N)c3)ccc2F)cc1.Cc1ccc(NC(=O)Nc2cccc(-c3sc(C)nc3-c3ccncc3)c2F)cc1.Cc1ccc(NC(=O)Nc2cccc(-c3sc(C)nc3-c3ccncc3)c2F)cc1.Cc1ccc(NC(=S)Nc2cccc(-c3sc(C)nc3-c3ccncc3)c2)cc1
• InChI: InChI=1S/C23H20FN5OS.2C23H19FN4OS.C23H20N4S2/c1-13-3-6-17(7-4-13)28-23(30)29-19-11-16(5-8-18(19)24)22-21(27-14(2)31-22)15-9-10-26-20(25)12-15;2*1-14-6-8-17(9-7-14)27-23(29)28-19-5-3-4-18(20(19)24)22-21(26-15(2)30-22)16-10-12-25-13-11-16;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/h3-12H,1-2H3,(H2,25,26)(H2,28,29,30);2*3-13H,1-2H3,(H2,27,28,29);3-14H,1-2H3,(H2,26,27,28)
• InChIKey: NKKUOUBAISPLGW-UHFFFAOYSA-N
• XLogP: 24.70
• TPSA: 276.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1687.08
LogP ≤ 5	24.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;bis(1-[2-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea);1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]thiourea (CID 159806223) is 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;bis(1-[2-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea);1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]thiourea.

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

The canonical SMILES for 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;bis(1-[2-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea);1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]thiourea is Cc1ccc(NC(=O)Nc2cc(-c3sc(C)nc3-c3ccnc(N)c3)ccc2F)cc1.Cc1ccc(NC(=O)Nc2cccc(-c3sc(C)nc3-c3ccncc3)c2F)cc1.Cc1ccc(NC(=O)Nc2cccc(-c3sc(C)nc3-c3ccncc3)c2F)cc1.Cc1ccc(NC(=S)Nc2cccc(-c3sc(C)nc3-c3ccncc3)c2)cc1.

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

The InChIKey is NKKUOUBAISPLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5OS.2C23H19FN4OS.C23H20N4S2/c1-13-3-6-17(7-4-13)28-23(30)29-19-11-16(5-8-18(19)24)22-21(27-14(2)31-22)15-9-10-26-20(25)12-15;2*1-14-6-8-17(9-7-14)27-23(29)28-19-5-3-4-18(20(19)24)22-21(26-15(2)30-22)16-10-12-25-13-11-16;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/h3-12H,1-2H3,(H2,25,26)(H2,28,29,30);2*3-13H,1-2H3,(H2,27,28,29);3-14H,1-2H3,(H2,26,27,28).

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

1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;bis(1-[2-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea);1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]thiourea has a molecular weight of 1687.08 g/mol, XLogP of 24.70, 16 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;bis(1-[2-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea);1-(4-methylphenyl)-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]thiourea is sourced from PubChem (CID 159806223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).