3-(3,5-dichlorophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea

C20H19Cl2N3OS — CID 90014455

About 3-(3,5-dichlorophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea

3-(3,5-dichlorophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea (PubChem CID 90014455) has the molecular formula C20H19Cl2N3OS and a molecular weight of 420.37 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea.

Molecular Properties

• Compound Name: 3-(3,5-dichlorophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
• PubChem CID: 90014455
• Molecular Formula: C20H19Cl2N3OS
• Molecular Weight: 420.37 g/mol
• Exact Mass: 419.06
• IUPAC Name: 3-(3,5-dichlorophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
• SMILES: CC(C)N(Cc1cccc(-c2nccs2)c1)C(=O)Nc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C20H19Cl2N3OS/c1-13(2)25(20(26)24-18-10-16(21)9-17(22)11-18)12-14-4-3-5-15(8-14)19-23-6-7-27-19/h3-11,13H,12H2,1-2H3,(H,24,26)
• InChIKey: LYBNLUUJWXEGMM-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.37
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea?

The IUPAC name of 3-(3,5-dichlorophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea (CID 90014455) is 3-(3,5-dichlorophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea.

What is the SMILES notation for 3-(3,5-dichlorophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea?

The canonical SMILES for 3-(3,5-dichlorophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea is CC(C)N(Cc1cccc(-c2nccs2)c1)C(=O)Nc1cc(Cl)cc(Cl)c1.

What is the InChIKey of 3-(3,5-dichlorophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea?

The InChIKey is LYBNLUUJWXEGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3OS/c1-13(2)25(20(26)24-18-10-16(21)9-17(22)11-18)12-14-4-3-5-15(8-14)19-23-6-7-27-19/h3-11,13H,12H2,1-2H3,(H,24,26).

What are the key properties of 3-(3,5-dichlorophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea?

3-(3,5-dichlorophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea has a molecular weight of 420.37 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dichlorophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea is sourced from PubChem (CID 90014455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).