1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

C35H46ClN7S — CID 100788349

About 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 100788349) has the molecular formula C35H46ClN7S and a molecular weight of 632.32 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
• PubChem CID: 100788349
• Molecular Formula: C35H46ClN7S
• Molecular Weight: 632.32 g/mol
• Exact Mass: 631.32
• IUPAC Name: 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
• SMILES: C[C@@H]1C[C@H](C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCCC3)n2)C1
• InChI: InChI=1S/C35H46ClN7S/c1-26-21-27(2)24-43(23-26)32-22-31(42-19-17-41(18-20-42)30-9-5-3-6-10-30)38-33(39-32)40-34(44)37-25-35(15-7-4-8-16-35)28-11-13-29(36)14-12-28/h3,5-6,9-14,22,26-27H,4,7-8,15-21,23-25H2,1-2H3,(H2,37,38,39,40,44)/t26-,27+
• InChIKey: WXOPNULMJFGHEN-MKPDMIMOSA-N
• XLogP: 7.13
• TPSA: 59.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.32
LogP ≤ 5	7.13
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-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (CID 100788349) is 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is C[C@@H]1C[C@H](C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCCC3)n2)C1.

What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

The InChIKey is WXOPNULMJFGHEN-MKPDMIMOSA-N. The full InChI is InChI=1S/C35H46ClN7S/c1-26-21-27(2)24-43(23-26)32-22-31(42-19-17-41(18-20-42)30-9-5-3-6-10-30)38-33(39-32)40-34(44)37-25-35(15-7-4-8-16-35)28-11-13-29(36)14-12-28/h3,5-6,9-14,22,26-27H,4,7-8,15-21,23-25H2,1-2H3,(H2,37,38,39,40,44)/t26-,27+.

What are the key properties of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 632.32 g/mol, XLogP of 7.13, 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-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100788349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).