1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea

C34H39FN8S — CID 100786048

About 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea

1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea (PubChem CID 100786048) has the molecular formula C34H39FN8S and a molecular weight of 610.81 g/mol. Its IUPAC name is 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea.

Molecular Properties

• Compound Name: 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
• PubChem CID: 100786048
• Molecular Formula: C34H39FN8S
• Molecular Weight: 610.81 g/mol
• Exact Mass: 610.30
• IUPAC Name: 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
• SMILES: Fc1ccc(CCCNC(=S)Nc2nc(N3CCN(c4ccccc4)CC3)cc(N3CCN(c4ccccc4)CC3)n2)cc1
• InChI: InChI=1S/C34H39FN8S/c35-28-15-13-27(14-16-28)8-7-17-36-34(44)39-33-37-31(42-22-18-40(19-23-42)29-9-3-1-4-10-29)26-32(38-33)43-24-20-41(21-25-43)30-11-5-2-6-12-30/h1-6,9-16,26H,7-8,17-25H2,(H2,36,37,38,39,44)
• InChIKey: NAPUGDJKGHYRNG-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 62.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.81
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea?

The IUPAC name of 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea (CID 100786048) is 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea.

What is the SMILES notation for 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea?

The canonical SMILES for 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea is Fc1ccc(CCCNC(=S)Nc2nc(N3CCN(c4ccccc4)CC3)cc(N3CCN(c4ccccc4)CC3)n2)cc1.

What is the InChIKey of 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea?

The InChIKey is NAPUGDJKGHYRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN8S/c35-28-15-13-27(14-16-28)8-7-17-36-34(44)39-33-37-31(42-22-18-40(19-23-42)29-9-3-1-4-10-29)26-32(38-33)43-24-20-41(21-25-43)30-11-5-2-6-12-30/h1-6,9-16,26H,7-8,17-25H2,(H2,36,37,38,39,44).

What are the key properties of 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea?

1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea has a molecular weight of 610.81 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea is sourced from PubChem (CID 100786048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).