1-[3-[3-(1-hydroxyethylamino)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]thiourea

C22H23F6N3O4S — CID 144808226

About 1-[3-[3-(1-hydroxyethylamino)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]thiourea

1-[3-[3-(1-hydroxyethylamino)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]thiourea (PubChem CID 144808226) has the molecular formula C22H23F6N3O4S and a molecular weight of 539.50 g/mol. Its IUPAC name is 1-[3-[3-(1-hydroxyethylamino)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-[3-(1-hydroxyethylamino)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]thiourea
• PubChem CID: 144808226
• Molecular Formula: C22H23F6N3O4S
• Molecular Weight: 539.50 g/mol
• Exact Mass: 539.13
• IUPAC Name: 1-[3-[3-(1-hydroxyethylamino)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]thiourea
• SMILES: CC(O)Nc1cc(OC2CCC(NC(=S)Nc3cccc(OC(F)(F)F)c3)C2)ccc1OC(F)(F)F
• InChI: InChI=1S/C22H23F6N3O4S/c1-12(32)29-18-11-16(7-8-19(18)35-22(26,27)28)33-15-6-5-14(9-15)31-20(36)30-13-3-2-4-17(10-13)34-21(23,24)25/h2-4,7-8,10-12,14-15,29,32H,5-6,9H2,1H3,(H2,30,31,36)
• InChIKey: MQBJJCJAIIWSEB-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 84.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1-hydroxyethylamino)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]thiourea?

The IUPAC name of 1-[3-[3-(1-hydroxyethylamino)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]thiourea (CID 144808226) is 1-[3-[3-(1-hydroxyethylamino)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]thiourea.

What is the SMILES notation for 1-[3-[3-(1-hydroxyethylamino)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]thiourea?

The canonical SMILES for 1-[3-[3-(1-hydroxyethylamino)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]thiourea is CC(O)Nc1cc(OC2CCC(NC(=S)Nc3cccc(OC(F)(F)F)c3)C2)ccc1OC(F)(F)F.

What is the InChIKey of 1-[3-[3-(1-hydroxyethylamino)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]thiourea?

The InChIKey is MQBJJCJAIIWSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N3O4S/c1-12(32)29-18-11-16(7-8-19(18)35-22(26,27)28)33-15-6-5-14(9-15)31-20(36)30-13-3-2-4-17(10-13)34-21(23,24)25/h2-4,7-8,10-12,14-15,29,32H,5-6,9H2,1H3,(H2,30,31,36).

What are the key properties of 1-[3-[3-(1-hydroxyethylamino)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]thiourea?

1-[3-[3-(1-hydroxyethylamino)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 539.50 g/mol, XLogP of 5.52, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(1-hydroxyethylamino)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 144808226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).