3-tert-butyl-1-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)urea

C20H28ClN3O2S — CID 46009621

About 3-tert-butyl-1-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)urea

3-tert-butyl-1-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)urea (PubChem CID 46009621) has the molecular formula C20H28ClN3O2S and a molecular weight of 409.98 g/mol. Its IUPAC name is 3-tert-butyl-1-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)urea
• PubChem CID: 46009621
• Molecular Formula: C20H28ClN3O2S
• Molecular Weight: 409.98 g/mol
• Exact Mass: 409.16
• IUPAC Name: 3-tert-butyl-1-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)urea
• SMILES: CC(C)CN(Cc1csc(COc2ccc(Cl)cc2)n1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H28ClN3O2S/c1-14(2)10-24(19(25)23-20(3,4)5)11-16-13-27-18(22-16)12-26-17-8-6-15(21)7-9-17/h6-9,13-14H,10-12H2,1-5H3,(H,23,25)
• InChIKey: PUZIAESRDNXIJH-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.98
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)urea?

The IUPAC name of 3-tert-butyl-1-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)urea (CID 46009621) is 3-tert-butyl-1-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)urea.

What is the SMILES notation for 3-tert-butyl-1-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)urea?

The canonical SMILES for 3-tert-butyl-1-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)urea is CC(C)CN(Cc1csc(COc2ccc(Cl)cc2)n1)C(=O)NC(C)(C)C.

What is the InChIKey of 3-tert-butyl-1-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)urea?

The InChIKey is PUZIAESRDNXIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O2S/c1-14(2)10-24(19(25)23-20(3,4)5)11-16-13-27-18(22-16)12-26-17-8-6-15(21)7-9-17/h6-9,13-14H,10-12H2,1-5H3,(H,23,25).

What are the key properties of 3-tert-butyl-1-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)urea?

3-tert-butyl-1-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)urea has a molecular weight of 409.98 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 46009621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).