1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea

C28H29N5O2S — CID 100779508

About 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea

1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea (PubChem CID 100779508) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
• PubChem CID: 100779508
• Molecular Formula: C28H29N5O2S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.20
• IUPAC Name: 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
• SMILES: CC1CCN(c2cc(Oc3ccccc3)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)CC1
• InChI: InChI=1S/C28H29N5O2S/c1-20-14-16-33(17-15-20)25-18-26(35-22-10-6-3-7-11-22)31-27(30-25)32-28(36)29-19-23-12-13-24(34-23)21-8-4-2-5-9-21/h2-13,18,20H,14-17,19H2,1H3,(H2,29,30,31,32,36)
• InChIKey: KAAFFSFDXSQOJY-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 75.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	6.25
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-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea?

The IUPAC name of 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea (CID 100779508) is 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea.

What is the SMILES notation for 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea?

The canonical SMILES for 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea is CC1CCN(c2cc(Oc3ccccc3)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)CC1.

What is the InChIKey of 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea?

The InChIKey is KAAFFSFDXSQOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-20-14-16-33(17-15-20)25-18-26(35-22-10-6-3-7-11-22)31-27(30-25)32-28(36)29-19-23-12-13-24(34-23)21-8-4-2-5-9-21/h2-13,18,20H,14-17,19H2,1H3,(H2,29,30,31,32,36).

What are the key properties of 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea?

1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea has a molecular weight of 499.64 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea is sourced from PubChem (CID 100779508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).