1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

C23H26ClN5O2S — CID 133254681

About 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 133254681) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
• PubChem CID: 133254681
• Molecular Formula: C23H26ClN5O2S
• Molecular Weight: 472.01 g/mol
• Exact Mass: 471.15
• IUPAC Name: 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
• SMILES: COc1cc(N2CCCC(C)C2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1
• InChI: InChI=1S/C23H26ClN5O2S/c1-15-4-3-11-29(14-15)20-12-21(30-2)27-22(26-20)28-23(32)25-13-18-9-10-19(31-18)16-5-7-17(24)8-6-16/h5-10,12,15H,3-4,11,13-14H2,1-2H3,(H2,25,26,27,28,32)
• InChIKey: DPVFDVQBGPQLGA-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 75.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.01
LogP ≤ 5	5.12
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-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 133254681) is 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is COc1cc(N2CCCC(C)C2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1.

What is the InChIKey of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

The InChIKey is DPVFDVQBGPQLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-15-4-3-11-29(14-15)20-12-21(30-2)27-22(26-20)28-23(32)25-13-18-9-10-19(31-18)16-5-7-17(24)8-6-16/h5-10,12,15H,3-4,11,13-14H2,1-2H3,(H2,25,26,27,28,32).

What are the key properties of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 472.01 g/mol, XLogP of 5.12, 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-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 133254681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).