1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea

C20H19Cl2F3N2OS — CID 28985166

About 1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 28985166) has the molecular formula C20H19Cl2F3N2OS and a molecular weight of 463.35 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
• PubChem CID: 28985166
• Molecular Formula: C20H19Cl2F3N2OS
• Molecular Weight: 463.35 g/mol
• Exact Mass: 462.05
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
• SMILES: FC(F)(F)c1cc(Cl)ccc1NC(=S)N(Cc1ccccc1Cl)C[C@@H]1CCCO1
• InChI: InChI=1S/C20H19Cl2F3N2OS/c21-14-7-8-18(16(10-14)20(23,24)25)26-19(29)27(12-15-5-3-9-28-15)11-13-4-1-2-6-17(13)22/h1-2,4,6-8,10,15H,3,5,9,11-12H2,(H,26,29)/t15-/m0/s1
• InChIKey: XPMSNLVHJIZEGM-HNNXBMFYSA-N
• XLogP: 6.39
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.35
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 28985166) is 1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea is FC(F)(F)c1cc(Cl)ccc1NC(=S)N(Cc1ccccc1Cl)C[C@@H]1CCCO1.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?

The InChIKey is XPMSNLVHJIZEGM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19Cl2F3N2OS/c21-14-7-8-18(16(10-14)20(23,24)25)26-19(29)27(12-15-5-3-9-28-15)11-13-4-1-2-6-17(13)22/h1-2,4,6-8,10,15H,3,5,9,11-12H2,(H,26,29)/t15-/m0/s1.

What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?

1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 463.35 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 28985166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).