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

C30H43FN6S — CID 133178897

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

1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 133178897) has the molecular formula C30H43FN6S and a molecular weight of 538.78 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
• PubChem CID: 133178897
• Molecular Formula: C30H43FN6S
• Molecular Weight: 538.78 g/mol
• Exact Mass: 538.33
• IUPAC Name: 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
• SMILES: CC1CCN(c2cc(N3CCCCC3C)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCCC3)n2)CC1
• InChI: InChI=1S/C30H43FN6S/c1-22-13-18-36(19-14-22)26-20-27(37-17-7-4-8-23(37)2)34-28(33-26)35-29(38)32-21-30(15-5-3-6-16-30)24-9-11-25(31)12-10-24/h9-12,20,22-23H,3-8,13-19,21H2,1-2H3,(H2,32,33,34,35,38)
• InChIKey: YKUUJIHECARIDJ-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.78
LogP ≤ 5	6.42
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-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 133178897) is 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

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

The canonical SMILES for 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is CC1CCN(c2cc(N3CCCCC3C)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCCC3)n2)CC1.

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

The InChIKey is YKUUJIHECARIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FN6S/c1-22-13-18-36(19-14-22)26-20-27(37-17-7-4-8-23(37)2)34-28(33-26)35-29(38)32-21-30(15-5-3-6-16-30)24-9-11-25(31)12-10-24/h9-12,20,22-23H,3-8,13-19,21H2,1-2H3,(H2,32,33,34,35,38).

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

1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 538.78 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 133178897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).