3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

C23H29ClF3N3OS — CID 44665655

About 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 44665655) has the molecular formula C23H29ClF3N3OS and a molecular weight of 488.02 g/mol. Its IUPAC name is 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

• Compound Name: 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
• PubChem CID: 44665655
• Molecular Formula: C23H29ClF3N3OS
• Molecular Weight: 488.02 g/mol
• Exact Mass: 487.17
• IUPAC Name: 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
• SMILES: Cc1ccc(CN(C(=S)Nc2ccc(C(F)(F)F)c(Cl)c2)C2CC(C)(C)NC(C)(C)C2)o1
• InChI: InChI=1S/C23H29ClF3N3OS/c1-14-6-8-17(31-14)13-30(16-11-21(2,3)29-22(4,5)12-16)20(32)28-15-7-9-18(19(24)10-15)23(25,26)27/h6-10,16,29H,11-13H2,1-5H3,(H,28,32)
• InChIKey: WYVZUYQLWFNSKJ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 40.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.02
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?

The IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 44665655) is 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

What is the SMILES notation for 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?

The canonical SMILES for 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is Cc1ccc(CN(C(=S)Nc2ccc(C(F)(F)F)c(Cl)c2)C2CC(C)(C)NC(C)(C)C2)o1.

What is the InChIKey of 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?

The InChIKey is WYVZUYQLWFNSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF3N3OS/c1-14-6-8-17(31-14)13-30(16-11-21(2,3)29-22(4,5)12-16)20(32)28-15-7-9-18(19(24)10-15)23(25,26)27/h6-10,16,29H,11-13H2,1-5H3,(H,28,32).

What are the key properties of 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?

3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 488.02 g/mol, XLogP of 6.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 44665655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).