1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea

C25H29ClN6OS — CID 100779813

About 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea

1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea (PubChem CID 100779813) has the molecular formula C25H29ClN6OS and a molecular weight of 497.07 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea.

Molecular Properties

• Compound Name: 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
• PubChem CID: 100779813
• Molecular Formula: C25H29ClN6OS
• Molecular Weight: 497.07 g/mol
• Exact Mass: 496.18
• IUPAC Name: 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
• SMILES: S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1nc(N2CCCCC2)cc(N2CCCC2)n1
• InChI: InChI=1S/C25H29ClN6OS/c26-19-8-6-18(7-9-19)21-11-10-20(33-21)17-27-25(34)30-24-28-22(31-12-2-1-3-13-31)16-23(29-24)32-14-4-5-15-32/h6-11,16H,1-5,12-15,17H2,(H2,27,28,29,30,34)
• InChIKey: HYIDQJZDQOYBPT-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 69.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.07
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?

The IUPAC name of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea (CID 100779813) is 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea.

What is the SMILES notation for 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?

The canonical SMILES for 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea is S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1nc(N2CCCCC2)cc(N2CCCC2)n1.

What is the InChIKey of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?

The InChIKey is HYIDQJZDQOYBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6OS/c26-19-8-6-18(7-9-19)21-11-10-20(33-21)17-27-25(34)30-24-28-22(31-12-2-1-3-13-31)16-23(29-24)32-14-4-5-15-32/h6-11,16H,1-5,12-15,17H2,(H2,27,28,29,30,34).

What are the key properties of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?

1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea has a molecular weight of 497.07 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100779813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).