1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea

C24H31Cl2N5OS — CID 133178995

About 1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea

1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea (PubChem CID 133178995) has the molecular formula C24H31Cl2N5OS and a molecular weight of 508.52 g/mol. Its IUPAC name is 1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
• PubChem CID: 133178995
• Molecular Formula: C24H31Cl2N5OS
• Molecular Weight: 508.52 g/mol
• Exact Mass: 507.16
• IUPAC Name: 1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
• SMILES: CC1CC(C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)n2)C1
• InChI: InChI=1S/C24H31Cl2N5OS/c1-16-11-17(2)14-31(13-16)21-12-20(26)28-22(29-21)30-23(33)27-15-24(7-9-32-10-8-24)18-3-5-19(25)6-4-18/h3-6,12,16-17H,7-11,13-15H2,1-2H3,(H2,27,28,29,30,33)
• InChIKey: VPSYAJLRTHGAPQ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 62.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	5.30
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-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea?

The IUPAC name of 1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea (CID 133178995) is 1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea.

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

The canonical SMILES for 1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea is CC1CC(C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)n2)C1.

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

The InChIKey is VPSYAJLRTHGAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N5OS/c1-16-11-17(2)14-31(13-16)21-12-20(26)28-22(29-21)30-23(33)27-15-24(7-9-32-10-8-24)18-3-5-19(25)6-4-18/h3-6,12,16-17H,7-11,13-15H2,1-2H3,(H2,27,28,29,30,33).

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

1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea has a molecular weight of 508.52 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea is sourced from PubChem (CID 133178995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).