1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-methyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea

C25H34ClN5S — CID 125047063

About 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-methyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea

1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-methyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea (PubChem CID 125047063) has the molecular formula C25H34ClN5S and a molecular weight of 472.10 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-methyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-methyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
• PubChem CID: 125047063
• Molecular Formula: C25H34ClN5S
• Molecular Weight: 472.10 g/mol
• Exact Mass: 471.22
• IUPAC Name: 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-methyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
• SMILES: Cc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1
• InChI: InChI=1S/C25H34ClN5S/c1-18-15-22(31-14-7-4-9-19(31)2)29-23(28-18)30-24(32)27-17-25(12-5-3-6-13-25)20-10-8-11-21(26)16-20/h8,10-11,15-16,19H,3-7,9,12-14,17H2,1-2H3,(H2,27,28,29,30,32)/t19-/m1/s1
• InChIKey: WUJXMXUXZWREFE-LJQANCHMSA-N
• XLogP: 6.01
• TPSA: 53.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.10
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-methyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-methyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea (CID 125047063) is 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-methyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea.

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

The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-methyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea is Cc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1.

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

The InChIKey is WUJXMXUXZWREFE-LJQANCHMSA-N. The full InChI is InChI=1S/C25H34ClN5S/c1-18-15-22(31-14-7-4-9-19(31)2)29-23(28-18)30-24(32)27-17-25(12-5-3-6-13-25)20-10-8-11-21(26)16-20/h8,10-11,15-16,19H,3-7,9,12-14,17H2,1-2H3,(H2,27,28,29,30,32)/t19-/m1/s1.

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

1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-methyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea has a molecular weight of 472.10 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-methyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea is sourced from PubChem (CID 125047063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).