3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea

C22H31N3S2 — CID 3349072

About 3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea

3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 3349072) has the molecular formula C22H31N3S2 and a molecular weight of 401.65 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
• PubChem CID: 3349072
• Molecular Formula: C22H31N3S2
• Molecular Weight: 401.65 g/mol
• Exact Mass: 401.20
• IUPAC Name: 3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
• SMILES: Cc1ccc(NC(=S)N(CCCN2CCC(C)CC2)Cc2cccs2)cc1
• InChI: InChI=1S/C22H31N3S2/c1-18-6-8-20(9-7-18)23-22(26)25(17-21-5-3-16-27-21)13-4-12-24-14-10-19(2)11-15-24/h3,5-9,16,19H,4,10-15,17H2,1-2H3,(H,23,26)
• InChIKey: YKQNLBFFMRAXNR-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.65
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
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 3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?

The IUPAC name of 3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea (CID 3349072) is 3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea.

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

The canonical SMILES for 3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea is Cc1ccc(NC(=S)N(CCCN2CCC(C)CC2)Cc2cccs2)cc1.

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

The InChIKey is YKQNLBFFMRAXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3S2/c1-18-6-8-20(9-7-18)23-22(26)25(17-21-5-3-16-27-21)13-4-12-24-14-10-19(2)11-15-24/h3,5-9,16,19H,4,10-15,17H2,1-2H3,(H,23,26).

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

3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 401.65 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 3349072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).