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

C20H18F6N2OS — CID 10225721

IUPAC(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylimidazolidine-2-thione
SMILESCN1C[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=S
InChIInChI=1S/C20H18F6N2OS/c1-28-11-18(27-17(28)30,14-5-3-2-4-6-14)12-29-10-13-7-15(19(21,22)23)9-16(8-13)20(24,25)26/h2-9H,10-12H2,1H3,(H,27,30)/t18-/m1/s1
InChIKeyUOTWSTNRPXKSOR-GOSISDBHSA-N
MW448.43 g/mol
LogP4.96
Rot. Bonds5

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

(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylimidazolidine-2-thione (PubChem CID 10225721) has the molecular formula C20H18F6N2OS and a molecular weight of 448.43 g/mol. Its IUPAC name is (4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylimidazolidine-2-thione
PubChem CID10225721
Molecular FormulaC20H18F6N2OS
Molecular Weight448.43 g/mol
Exact Mass448.10
IUPAC Name(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylimidazolidine-2-thione
SMILESCN1C[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=S
InChIInChI=1S/C20H18F6N2OS/c1-28-11-18(27-17(28)30,14-5-3-2-4-6-14)12-29-10-13-7-15(19(21,22)23)9-16(8-13)20(24,25)26/h2-9H,10-12H2,1H3,(H,27,30)/t18-/m1/s1
InChIKeyUOTWSTNRPXKSOR-GOSISDBHSA-N
XLogP4.96
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-4-(4-fluorophenyl)-2-oxoimidazolidin-1-yl)acetamide
CID 10164354
4-((3,5-Bis(trifluoromethyl)benzyloxy)methyl)-4-(4-fluorophenyl)-1-(piperidin-4-yl)imidazolidin-2-one
CID 10231172
(R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-4-phenylimidazolidin-2-one
CID 10296442
4-((3,5-Bis(trifluoromethyl)benzyloxy)methyl)-4-(4-fluorophenyl)-1-(1-methylpiperidin-4-yl)imidazolidin-2-one
CID 22960738
(R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-1-methyl-4-phenylimidazolidin-2-one
CID 44407938
(R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-1-ethyl-4-(4-fluorophenyl)imidazolidin-2-one
CID 44408107
4-((3,5-Bis(trifluoromethyl)benzyloxy)methyl)-4-(4-fluorophenyl)imidazolidin-2-one
CID 9824321
(R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-4-(4-fluorophenyl)-1-methylimidazolidin-2-one
CID 10115747
(R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-4-(4-fluorophenyl)imidazolidin-2-one
CID 10204249
4-((3,5-bis(trifluoromethyl)benzyloxy)methyl)-4-(4-fluorophenyl)-1-(tetrahydro-2H-pyran-4-yl)imidazolidin-2-one
CID 10229773
(R)-4-((3,5-bis(trifluoromethyl)benzyloxy)methyl)-4-phenylimidazolidin-2-one
CID 10295489
4-((3,5-Bis(trifluoromethyl)benzyloxy)methyl)-4-(4-fluorophenyl)-1-(2-(pyrrolidin-1-yl)ethyl)imidazolidin-2-one
CID 22960739

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylimidazolidine-2-thione?
The IUPAC name of (4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylimidazolidine-2-thione (CID 10225721) is (4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylimidazolidine-2-thione.
What is the SMILES notation for (4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylimidazolidine-2-thione?
The canonical SMILES for (4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylimidazolidine-2-thione is CN1C[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=S.
What is the InChIKey of (4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylimidazolidine-2-thione?
The InChIKey is UOTWSTNRPXKSOR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18F6N2OS/c1-28-11-18(27-17(28)30,14-5-3-2-4-6-14)12-29-10-13-7-15(19(21,22)23)9-16(8-13)20(24,25)26/h2-9H,10-12H2,1H3,(H,27,30)/t18-/m1/s1.
What are the key properties of (4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylimidazolidine-2-thione?
(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylimidazolidine-2-thione has a molecular weight of 448.43 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylimidazolidine-2-thione is sourced from PubChem (CID 10225721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).