1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea

C28H32ClN5O2S — CID 100788261

About 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea

1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea (PubChem CID 100788261) has the molecular formula C28H32ClN5O2S and a molecular weight of 538.12 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea.

Molecular Properties

• Compound Name: 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea
• PubChem CID: 100788261
• Molecular Formula: C28H32ClN5O2S
• Molecular Weight: 538.12 g/mol
• Exact Mass: 537.20
• IUPAC Name: 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea
• SMILES: S=C(NCC1(c2ccc(Cl)cc2)CCCCC1)Nc1nc(Oc2ccccc2)cc(N2CCOCC2)n1
• InChI: InChI=1S/C28H32ClN5O2S/c29-22-11-9-21(10-12-22)28(13-5-2-6-14-28)20-30-27(37)33-26-31-24(34-15-17-35-18-16-34)19-25(32-26)36-23-7-3-1-4-8-23/h1,3-4,7-12,19H,2,5-6,13-18,20H2,(H2,30,31,32,33,37)
• InChIKey: OLISQRHFIDKHID-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 71.54 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	538.12
LogP ≤ 5	5.95
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-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea?

The IUPAC name of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea (CID 100788261) is 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea.

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

The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea is S=C(NCC1(c2ccc(Cl)cc2)CCCCC1)Nc1nc(Oc2ccccc2)cc(N2CCOCC2)n1.

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

The InChIKey is OLISQRHFIDKHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O2S/c29-22-11-9-21(10-12-22)28(13-5-2-6-14-28)20-30-27(37)33-26-31-24(34-15-17-35-18-16-34)19-25(32-26)36-23-7-3-1-4-8-23/h1,3-4,7-12,19H,2,5-6,13-18,20H2,(H2,30,31,32,33,37).

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

1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea has a molecular weight of 538.12 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea is sourced from PubChem (CID 100788261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).