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

C32H39ClN6S — CID 100788214

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

1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea (PubChem CID 100788214) has the molecular formula C32H39ClN6S and a molecular weight of 575.23 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
• PubChem CID: 100788214
• Molecular Formula: C32H39ClN6S
• Molecular Weight: 575.23 g/mol
• Exact Mass: 574.26
• IUPAC Name: 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
• SMILES: S=C(NCC1(c2ccc(Cl)cc2)CCCCC1)Nc1nc(N2CCCCC2)cc(N2CCc3ccccc3C2)n1
• InChI: InChI=1S/C32H39ClN6S/c33-27-13-11-26(12-14-27)32(16-5-1-6-17-32)23-34-31(40)37-30-35-28(38-18-7-2-8-19-38)21-29(36-30)39-20-15-24-9-3-4-10-25(24)22-39/h3-4,9-14,21H,1-2,5-8,15-20,22-23H2,(H2,34,35,36,37,40)
• InChIKey: GSDZFGNWUTUADB-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.23
LogP ≤ 5	6.87
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-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea (CID 100788214) is 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea.

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

The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea is S=C(NCC1(c2ccc(Cl)cc2)CCCCC1)Nc1nc(N2CCCCC2)cc(N2CCc3ccccc3C2)n1.

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

The InChIKey is GSDZFGNWUTUADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN6S/c33-27-13-11-26(12-14-27)32(16-5-1-6-17-32)23-34-31(40)37-30-35-28(38-18-7-2-8-19-38)21-29(36-30)39-20-15-24-9-3-4-10-25(24)22-39/h3-4,9-14,21H,1-2,5-8,15-20,22-23H2,(H2,34,35,36,37,40).

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

1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea has a molecular weight of 575.23 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100788214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).