2-[4-[C-(methoxymethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanethione

C30H31F3N2O3S — CID 140667203

About 2-[4-[C-(methoxymethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanethione

2-[4-[C-(methoxymethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanethione (PubChem CID 140667203) has the molecular formula C30H31F3N2O3S and a molecular weight of 556.65 g/mol. Its IUPAC name is 2-[4-[C-(methoxymethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanethione.

Molecular Properties

• Compound Name: 2-[4-[C-(methoxymethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanethione
• PubChem CID: 140667203
• Molecular Formula: C30H31F3N2O3S
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.20
• IUPAC Name: 2-[4-[C-(methoxymethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanethione
• SMILES: COCC(=NOCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(OCC(=S)N2CCCCC2)cc1
• InChI: InChI=1S/C30H31F3N2O3S/c1-36-20-28(25-11-15-27(16-12-25)37-21-29(39)35-17-3-2-4-18-35)34-38-19-22-5-7-23(8-6-22)24-9-13-26(14-10-24)30(31,32)33/h5-16H,2-4,17-21H2,1H3
• InChIKey: SSMQYEMWMFUWLH-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 43.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[C-(methoxymethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanethione?

The IUPAC name of 2-[4-[C-(methoxymethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanethione (CID 140667203) is 2-[4-[C-(methoxymethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanethione.

What is the SMILES notation for 2-[4-[C-(methoxymethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanethione?

The canonical SMILES for 2-[4-[C-(methoxymethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanethione is COCC(=NOCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(OCC(=S)N2CCCCC2)cc1.

What is the InChIKey of 2-[4-[C-(methoxymethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanethione?

The InChIKey is SSMQYEMWMFUWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O3S/c1-36-20-28(25-11-15-27(16-12-25)37-21-29(39)35-17-3-2-4-18-35)34-38-19-22-5-7-23(8-6-22)24-9-13-26(14-10-24)30(31,32)33/h5-16H,2-4,17-21H2,1H3.

What are the key properties of 2-[4-[C-(methoxymethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanethione?

2-[4-[C-(methoxymethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanethione has a molecular weight of 556.65 g/mol, XLogP of 7.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[C-(methoxymethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanethione is sourced from PubChem (CID 140667203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).