1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea

C28H28ClN5O2S — CID 100780068

About 1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea

1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea (PubChem CID 100780068) has the molecular formula C28H28ClN5O2S and a molecular weight of 534.09 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea
• PubChem CID: 100780068
• Molecular Formula: C28H28ClN5O2S
• Molecular Weight: 534.09 g/mol
• Exact Mass: 533.17
• IUPAC Name: 1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea
• SMILES: S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1nc(Oc2ccccc2)cc(N2CCCCCC2)n1
• InChI: InChI=1S/C28H28ClN5O2S/c29-21-12-10-20(11-13-21)24-15-14-23(35-24)19-30-28(37)33-27-31-25(34-16-6-1-2-7-17-34)18-26(32-27)36-22-8-4-3-5-9-22/h3-5,8-15,18H,1-2,6-7,16-17,19H2,(H2,30,31,32,33,37)
• InChIKey: ZPVAPANJHLNUQF-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 75.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.09
LogP ≤ 5	7.05
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-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea?

The IUPAC name of 1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea (CID 100780068) is 1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea.

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

The canonical SMILES for 1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea is S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1nc(Oc2ccccc2)cc(N2CCCCCC2)n1.

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

The InChIKey is ZPVAPANJHLNUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O2S/c29-21-12-10-20(11-13-21)24-15-14-23(35-24)19-30-28(37)33-27-31-25(34-16-6-1-2-7-17-34)18-26(32-27)36-22-8-4-3-5-9-22/h3-5,8-15,18H,1-2,6-7,16-17,19H2,(H2,30,31,32,33,37).

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

1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea has a molecular weight of 534.09 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea is sourced from PubChem (CID 100780068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).