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

C26H34ClF3N4S — CID 44668869

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

3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 44668869) has the molecular formula C26H34ClF3N4S and a molecular weight of 527.10 g/mol. Its IUPAC name is 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

• Compound Name: 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
• PubChem CID: 44668869
• Molecular Formula: C26H34ClF3N4S
• Molecular Weight: 527.10 g/mol
• Exact Mass: 526.21
• IUPAC Name: 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
• SMILES: CN(C)c1ccc(CN(C(=S)Nc2ccc(C(F)(F)F)cc2Cl)C2CC(C)(C)NC(C)(C)C2)cc1
• InChI: InChI=1S/C26H34ClF3N4S/c1-24(2)14-20(15-25(3,4)32-24)34(16-17-7-10-19(11-8-17)33(5)6)23(35)31-22-12-9-18(13-21(22)27)26(28,29)30/h7-13,20,32H,14-16H2,1-6H3,(H,31,35)
• InChIKey: QLEARZOLJFQBKK-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 30.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.10
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 44668869) is 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

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

The canonical SMILES for 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is CN(C)c1ccc(CN(C(=S)Nc2ccc(C(F)(F)F)cc2Cl)C2CC(C)(C)NC(C)(C)C2)cc1.

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

The InChIKey is QLEARZOLJFQBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClF3N4S/c1-24(2)14-20(15-25(3,4)32-24)34(16-17-7-10-19(11-8-17)33(5)6)23(35)31-22-12-9-18(13-21(22)27)26(28,29)30/h7-13,20,32H,14-16H2,1-6H3,(H,31,35).

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

3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 527.10 g/mol, XLogP of 6.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 44668869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).