1-(4-methylsulfanylphenyl)-3-pentylurea

C₁₃H₂₀N₂OS — CID 21064485

About 1-(4-methylsulfanylphenyl)-3-pentylurea

1-(4-methylsulfanylphenyl)-3-pentylurea (PubChem CID 21064485) has the molecular formula C₁₃H₂₀N₂OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-pentylurea.

Molecular Properties

• Compound Name: 1-(4-methylsulfanylphenyl)-3-pentylurea
• PubChem CID: 21064485
• Molecular Formula: C₁₃H₂₀N₂OS
• Molecular Weight: 252.38 g/mol
• Exact Mass: 252.13
• IUPAC Name: 1-(4-methylsulfanylphenyl)-3-pentylurea
• SMILES: CCCCCNC(=O)Nc1ccc(SC)cc1
• InChI: InChI=1S/C13H20N2OS/c1-3-4-5-10-14-13(16)15-11-6-8-12(17-2)9-7-11/h6-9H,3-5,10H2,1-2H3,(H2,14,15,16)
• InChIKey: URWKKIWMVKMVRL-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	252.38
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-3-pentylurea?

The IUPAC name of 1-(4-methylsulfanylphenyl)-3-pentylurea (CID 21064485) is 1-(4-methylsulfanylphenyl)-3-pentylurea.

What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-pentylurea?

The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-pentylurea is CCCCCNC(=O)Nc1ccc(SC)cc1.

What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-pentylurea?

The InChIKey is URWKKIWMVKMVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-4-5-10-14-13(16)15-11-6-8-12(17-2)9-7-11/h6-9H,3-5,10H2,1-2H3,(H2,14,15,16).

What are the key properties of 1-(4-methylsulfanylphenyl)-3-pentylurea?

1-(4-methylsulfanylphenyl)-3-pentylurea has a molecular weight of 252.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylsulfanylphenyl)-3-pentylurea is sourced from PubChem (CID 21064485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 21064485 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.