1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea

C₁₂H₁₉N₃O₂S₂ — CID 19652353

About 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea

1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea (PubChem CID 19652353) has the molecular formula C₁₂H₁₉N₃O₂S₂ and a molecular weight of 301.44 g/mol. Its IUPAC name is 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea
• PubChem CID: 19652353
• Molecular Formula: C₁₂H₁₉N₃O₂S₂
• Molecular Weight: 301.44 g/mol
• Exact Mass: 301.09
• IUPAC Name: 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea
• SMILES: CCCC(C)NC(=S)Nc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C12H19N3O2S2/c1-3-4-9(2)14-12(18)15-10-5-7-11(8-6-10)19(13,16)17/h5-9H,3-4H2,1-2H3,(H2,13,16,17)(H2,14,15,18)
• InChIKey: KEXWTBGXMFRFSS-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	301.44
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea?

The IUPAC name of 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea (CID 19652353) is 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea.

What is the SMILES notation for 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea?

The canonical SMILES for 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea is CCCC(C)NC(=S)Nc1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea?

The InChIKey is KEXWTBGXMFRFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-3-4-9(2)14-12(18)15-10-5-7-11(8-6-10)19(13,16)17/h5-9H,3-4H2,1-2H3,(H2,13,16,17)(H2,14,15,18).

What are the key properties of 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea?

1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 301.44 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 19652353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 19652353 — identifiers, structure, computed properties (public domain)

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