1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea

C32H40ClN7S — CID 100786620

About 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea

1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea (PubChem CID 100786620) has the molecular formula C32H40ClN7S and a molecular weight of 590.24 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
• PubChem CID: 100786620
• Molecular Formula: C32H40ClN7S
• Molecular Weight: 590.24 g/mol
• Exact Mass: 589.28
• IUPAC Name: 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
• SMILES: S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1nc(N2CCCCC2)cc(N2CCN(c3ccccc3)CC2)n1
• InChI: InChI=1S/C32H40ClN7S/c33-26-13-11-25(12-14-26)32(15-5-6-16-32)24-34-31(41)37-30-35-28(39-17-7-2-8-18-39)23-29(36-30)40-21-19-38(20-22-40)27-9-3-1-4-10-27/h1,3-4,9-14,23H,2,5-8,15-22,24H2,(H2,34,35,36,37,41)
• InChIKey: RRRGNNBFUSIDPD-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 59.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.24
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-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea (CID 100786620) is 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea is S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1nc(N2CCCCC2)cc(N2CCN(c3ccccc3)CC2)n1.

What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea?

The InChIKey is RRRGNNBFUSIDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN7S/c33-26-13-11-25(12-14-26)32(15-5-6-16-32)24-34-31(41)37-30-35-28(39-17-7-2-8-18-39)23-29(36-30)40-21-19-38(20-22-40)27-9-3-1-4-10-27/h1,3-4,9-14,23H,2,5-8,15-22,24H2,(H2,34,35,36,37,41).

What are the key properties of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea?

1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea has a molecular weight of 590.24 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-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100786620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).