(4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylimidazolidine-2-thione

C20H18F6N2OS — CID 10138646

IUPAC(4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylimidazolidine-2-thione
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CNC(=S)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F6N2OS/c1-12(13-7-15(19(21,22)23)9-16(8-13)20(24,25)26)29-11-18(10-27-17(30)28-18)14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H2,27,28,30)/t12-,18-/m1/s1
InChIKeyVEJOYOMDXWRAIS-KZULUSFZSA-N
MW448.43 g/mol
LogP5.18
Rot. Bonds5

About (4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylimidazolidine-2-thione

(4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylimidazolidine-2-thione (PubChem CID 10138646) has the molecular formula C20H18F6N2OS and a molecular weight of 448.43 g/mol. Its IUPAC name is (4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylimidazolidine-2-thione
PubChem CID10138646
Molecular FormulaC20H18F6N2OS
Molecular Weight448.43 g/mol
Exact Mass448.10
IUPAC Name(4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylimidazolidine-2-thione
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CNC(=S)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F6N2OS/c1-12(13-7-15(19(21,22)23)9-16(8-13)20(24,25)26)29-11-18(10-27-17(30)28-18)14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H2,27,28,30)/t12-,18-/m1/s1
InChIKeyVEJOYOMDXWRAIS-KZULUSFZSA-N
XLogP5.18
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.43
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-phenylimidazolidin-2-one
CID 22960699
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid
CID 89394301
(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione
CID 129287588
(6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one
CID 58718554
(5S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one
CID 154539379
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one
CID 58633891
[(4R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid
CID 10191287
(3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide
CID 88948027
(6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-hydroxy-6-phenylpiperidine-3-carboxamide
CID 88916239
(8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4,4-dimethyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
CID 88948025
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;methane;sulfane
CID 158714409
(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one
CID 10311483

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylimidazolidine-2-thione?
The IUPAC name of (4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylimidazolidine-2-thione (CID 10138646) is (4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylimidazolidine-2-thione.
What is the SMILES notation for (4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylimidazolidine-2-thione?
The canonical SMILES for (4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylimidazolidine-2-thione is C[C@@H](OC[C@@]1(c2ccccc2)CNC(=S)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylimidazolidine-2-thione?
The InChIKey is VEJOYOMDXWRAIS-KZULUSFZSA-N. The full InChI is InChI=1S/C20H18F6N2OS/c1-12(13-7-15(19(21,22)23)9-16(8-13)20(24,25)26)29-11-18(10-27-17(30)28-18)14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H2,27,28,30)/t12-,18-/m1/s1.
What are the key properties of (4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylimidazolidine-2-thione?
(4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylimidazolidine-2-thione has a molecular weight of 448.43 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylimidazolidine-2-thione is sourced from PubChem (CID 10138646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).