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

C23H25Cl2N5OS — CID 100780196

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

1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea (PubChem CID 100780196) has the molecular formula C23H25Cl2N5OS and a molecular weight of 490.46 g/mol. Its IUPAC name is 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea
• PubChem CID: 100780196
• Molecular Formula: C23H25Cl2N5OS
• Molecular Weight: 490.46 g/mol
• Exact Mass: 489.12
• IUPAC Name: 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea
• SMILES: C[C@@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)n2)C1
• InChI: InChI=1S/C23H25Cl2N5OS/c1-14-9-15(2)13-30(12-14)21-10-20(25)27-22(28-21)29-23(32)26-11-18-7-8-19(31-18)16-3-5-17(24)6-4-16/h3-8,10,14-15H,9,11-13H2,1-2H3,(H2,26,27,28,29,32)/t14-,15-/m1/s1
• InChIKey: MMZICXWFOALEOU-HUUCEWRRSA-N
• XLogP: 6.01
• TPSA: 66.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.46
LogP ≤ 5	6.01
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-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea?

The IUPAC name of 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea (CID 100780196) is 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea.

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

The canonical SMILES for 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea is C[C@@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)n2)C1.

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

The InChIKey is MMZICXWFOALEOU-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H25Cl2N5OS/c1-14-9-15(2)13-30(12-14)21-10-20(25)27-22(28-21)29-23(32)26-11-18-7-8-19(31-18)16-3-5-17(24)6-4-16/h3-8,10,14-15H,9,11-13H2,1-2H3,(H2,26,27,28,29,32)/t14-,15-/m1/s1.

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

1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea has a molecular weight of 490.46 g/mol, XLogP of 6.01, 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-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea is sourced from PubChem (CID 100780196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).