1-[(2-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]thiourea

C27H24ClN5OS — CID 100782018

About 1-[(2-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]thiourea

1-[(2-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]thiourea (PubChem CID 100782018) has the molecular formula C27H24ClN5OS and a molecular weight of 502.04 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]thiourea
• PubChem CID: 100782018
• Molecular Formula: C27H24ClN5OS
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.14
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]thiourea
• SMILES: S=C(NCc1ccccc1Cl)Nc1nc(Oc2ccccc2)cc(N2CCc3ccccc3C2)n1
• InChI: InChI=1S/C27H24ClN5OS/c28-23-13-7-6-9-20(23)17-29-27(35)32-26-30-24(16-25(31-26)34-22-11-2-1-3-12-22)33-15-14-19-8-4-5-10-21(19)18-33/h1-13,16H,14-15,17-18H2,(H2,29,30,31,32,35)
• InChIKey: YKNYRZBQKKOEMP-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 62.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]thiourea?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]thiourea (CID 100782018) is 1-[(2-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]thiourea is S=C(NCc1ccccc1Cl)Nc1nc(Oc2ccccc2)cc(N2CCc3ccccc3C2)n1.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]thiourea?

The InChIKey is YKNYRZBQKKOEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5OS/c28-23-13-7-6-9-20(23)17-29-27(35)32-26-30-24(16-25(31-26)34-22-11-2-1-3-12-22)33-15-14-19-8-4-5-10-21(19)18-33/h1-13,16H,14-15,17-18H2,(H2,29,30,31,32,35).

What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]thiourea?

1-[(2-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]thiourea has a molecular weight of 502.04 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]thiourea is sourced from PubChem (CID 100782018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).