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

C25H31N3O2S — CID 90014051

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

3-(5-tert-butyl-2-methoxyphenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea (PubChem CID 90014051) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-methoxyphenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea.

Molecular Properties

• Compound Name: 3-(5-tert-butyl-2-methoxyphenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
• PubChem CID: 90014051
• Molecular Formula: C25H31N3O2S
• Molecular Weight: 437.61 g/mol
• Exact Mass: 437.21
• IUPAC Name: 3-(5-tert-butyl-2-methoxyphenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
• SMILES: COc1ccc(C(C)(C)C)cc1NC(=O)N(Cc1cccc(-c2nccs2)c1)C(C)C
• InChI: InChI=1S/C25H31N3O2S/c1-17(2)28(16-18-8-7-9-19(14-18)23-26-12-13-31-23)24(29)27-21-15-20(25(3,4)5)10-11-22(21)30-6/h7-15,17H,16H2,1-6H3,(H,27,29)
• InChIKey: DSPWZLVVORMRLN-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.61
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(5-tert-butyl-2-methoxyphenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea (CID 90014051) is 3-(5-tert-butyl-2-methoxyphenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea.

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

The canonical SMILES for 3-(5-tert-butyl-2-methoxyphenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea is COc1ccc(C(C)(C)C)cc1NC(=O)N(Cc1cccc(-c2nccs2)c1)C(C)C.

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

The InChIKey is DSPWZLVVORMRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-17(2)28(16-18-8-7-9-19(14-18)23-26-12-13-31-23)24(29)27-21-15-20(25(3,4)5)10-11-22(21)30-6/h7-15,17H,16H2,1-6H3,(H,27,29).

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

3-(5-tert-butyl-2-methoxyphenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea has a molecular weight of 437.61 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-tert-butyl-2-methoxyphenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea is sourced from PubChem (CID 90014051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).