1-[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea

C20H25N5O2S2 — CID 87230546

About 1-[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea

1-[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea (PubChem CID 87230546) has the molecular formula C20H25N5O2S2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 1-[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
• PubChem CID: 87230546
• Molecular Formula: C20H25N5O2S2
• Molecular Weight: 431.59 g/mol
• Exact Mass: 431.14
• IUPAC Name: 1-[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2ncc(CCSc3ncc[nH]3)s2)c(OCC(C)C)c1
• InChI: InChI=1S/C20H25N5O2S2/c1-13(2)12-27-17-10-14(3)4-5-16(17)24-18(26)25-20-23-11-15(29-20)6-9-28-19-21-7-8-22-19/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3,(H,21,22)(H2,23,24,25,26)
• InChIKey: IMJKQKKYXRUNMG-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea?

The IUPAC name of 1-[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea (CID 87230546) is 1-[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea.

What is the SMILES notation for 1-[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea?

The canonical SMILES for 1-[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea is Cc1ccc(NC(=O)Nc2ncc(CCSc3ncc[nH]3)s2)c(OCC(C)C)c1.

What is the InChIKey of 1-[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea?

The InChIKey is IMJKQKKYXRUNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S2/c1-13(2)12-27-17-10-14(3)4-5-16(17)24-18(26)25-20-23-11-15(29-20)6-9-28-19-21-7-8-22-19/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3,(H,21,22)(H2,23,24,25,26).

What are the key properties of 1-[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea?

1-[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea has a molecular weight of 431.59 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea is sourced from PubChem (CID 87230546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).