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

C21H31N3O2S — CID 46009736

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

1-butan-2-yl-3-tert-butyl-1-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea (PubChem CID 46009736) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is 1-butan-2-yl-3-tert-butyl-1-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-butan-2-yl-3-tert-butyl-1-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
• PubChem CID: 46009736
• Molecular Formula: C21H31N3O2S
• Molecular Weight: 389.57 g/mol
• Exact Mass: 389.21
• IUPAC Name: 1-butan-2-yl-3-tert-butyl-1-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
• SMILES: CCC(C)N(Cc1csc(COc2ccccc2C)n1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H31N3O2S/c1-7-16(3)24(20(25)23-21(4,5)6)12-17-14-27-19(22-17)13-26-18-11-9-8-10-15(18)2/h8-11,14,16H,7,12-13H2,1-6H3,(H,23,25)
• InChIKey: WIKZEJBTKAQLPR-UHFFFAOYSA-N
• XLogP: 5.14
• 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	389.57
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-butan-2-yl-3-tert-butyl-1-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea (CID 46009736) is 1-butan-2-yl-3-tert-butyl-1-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea.

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

The canonical SMILES for 1-butan-2-yl-3-tert-butyl-1-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea is CCC(C)N(Cc1csc(COc2ccccc2C)n1)C(=O)NC(C)(C)C.

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

The InChIKey is WIKZEJBTKAQLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-7-16(3)24(20(25)23-21(4,5)6)12-17-14-27-19(22-17)13-26-18-11-9-8-10-15(18)2/h8-11,14,16H,7,12-13H2,1-6H3,(H,23,25).

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

1-butan-2-yl-3-tert-butyl-1-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea has a molecular weight of 389.57 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-3-tert-butyl-1-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea is sourced from PubChem (CID 46009736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).