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

C32H35FN8S — CID 100783437

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

1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 100783437) has the molecular formula C32H35FN8S and a molecular weight of 582.75 g/mol. Its IUPAC name is 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
• PubChem CID: 100783437
• Molecular Formula: C32H35FN8S
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.27
• IUPAC Name: 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
• SMILES: Fc1ccc(CNC(=S)Nc2nc(N3CCN(c4ccccc4)CC3)cc(N3CCN(c4ccccc4)CC3)n2)cc1
• InChI: InChI=1S/C32H35FN8S/c33-26-13-11-25(12-14-26)24-34-32(42)37-31-35-29(40-19-15-38(16-20-40)27-7-3-1-4-8-27)23-30(36-31)41-21-17-39(18-22-41)28-9-5-2-6-10-28/h1-14,23H,15-22,24H2,(H2,34,35,36,37,42)
• InChIKey: AGKURTKKNNSUHW-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 62.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[(4-fluorophenyl)methyl]thiourea?

The IUPAC name of 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea (CID 100783437) is 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea.

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

The canonical SMILES for 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea is Fc1ccc(CNC(=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-[(4-fluorophenyl)methyl]thiourea?

The InChIKey is AGKURTKKNNSUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN8S/c33-26-13-11-25(12-14-26)24-34-32(42)37-31-35-29(40-19-15-38(16-20-40)27-7-3-1-4-8-27)23-30(36-31)41-21-17-39(18-22-41)28-9-5-2-6-10-28/h1-14,23H,15-22,24H2,(H2,34,35,36,37,42).

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

1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 582.75 g/mol, XLogP of 4.76, 7 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-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 100783437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).