1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea

C₁₆H₂₄ClN₃S — CID 92541853

About 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea

1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea (PubChem CID 92541853) has the molecular formula C₁₆H₂₄ClN₃S and a molecular weight of 325.91 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
• PubChem CID: 92541853
• Molecular Formula: C₁₆H₂₄ClN₃S
• Molecular Weight: 325.91 g/mol
• Exact Mass: 325.14
• IUPAC Name: 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
• SMILES: CC1CCN(CCCNC(=S)Nc2ccccc2Cl)CC1
• InChI: InChI=1S/C16H24ClN3S/c1-13-7-11-20(12-8-13)10-4-9-18-16(21)19-15-6-3-2-5-14(15)17/h2-3,5-6,13H,4,7-12H2,1H3,(H2,18,19,21)
• InChIKey: ZHUQPOPQSBQBCT-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.91
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea?

The IUPAC name of 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea (CID 92541853) is 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea.

What is the SMILES notation for 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea?

The canonical SMILES for 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea is CC1CCN(CCCNC(=S)Nc2ccccc2Cl)CC1.

What is the InChIKey of 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea?

The InChIKey is ZHUQPOPQSBQBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3S/c1-13-7-11-20(12-8-13)10-4-9-18-16(21)19-15-6-3-2-5-14(15)17/h2-3,5-6,13H,4,7-12H2,1H3,(H2,18,19,21).

What are the key properties of 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea?

1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea has a molecular weight of 325.91 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea is sourced from PubChem (CID 92541853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 92541853 — identifiers, structure, computed properties (public domain)

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