1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea

C₁₄H₁₆N₄O₂S₂ — CID 2957361

About 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea

1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea (PubChem CID 2957361) has the molecular formula C₁₄H₁₆N₄O₂S₂ and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea
• PubChem CID: 2957361
• Molecular Formula: C₁₄H₁₆N₄O₂S₂
• Molecular Weight: 336.44 g/mol
• Exact Mass: 336.07
• IUPAC Name: 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea
• SMILES: CC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1ccncc1
• InChI: InChI=1S/C14H16N4O2S2/c1-10(11-6-8-16-9-7-11)17-14(21)18-12-2-4-13(5-3-12)22(15,19)20/h2-10H,1H3,(H2,15,19,20)(H2,17,18,21)
• InChIKey: WQLIGOJSKXJCQX-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 97.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.44
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea?

The IUPAC name of 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea (CID 2957361) is 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea.

What is the SMILES notation for 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea?

The canonical SMILES for 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea is CC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1ccncc1.

What is the InChIKey of 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea?

The InChIKey is WQLIGOJSKXJCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S2/c1-10(11-6-8-16-9-7-11)17-14(21)18-12-2-4-13(5-3-12)22(15,19)20/h2-10H,1H3,(H2,15,19,20)(H2,17,18,21).

What are the key properties of 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea?

1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 336.44 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 2957361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2957361 — identifiers, structure, computed properties (public domain)

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