(5R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione

C20H18F6N2OS — CID 16745446

IUPAC(5R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione
SMILESOc1ccc(C[C@@H]2CNC(=S)N2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H18F6N2OS/c21-19(22,23)14-7-13(8-15(10-14)20(24,25)26)5-6-28-16(11-27-18(28)30)9-12-1-3-17(29)4-2-12/h1-4,7-8,10,16,29H,5-6,9,11H2,(H,27,30)/t16-/m1/s1
InChIKeyGSRPFJHNIQAGEB-MRXNPFEDSA-N
MW448.43 g/mol
LogP4.77
Rot. Bonds5

About (5R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione

(5R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione (PubChem CID 16745446) has the molecular formula C20H18F6N2OS and a molecular weight of 448.43 g/mol. Its IUPAC name is (5R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione.

Molecular Properties

Compound Name(5R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione
PubChem CID16745446
Molecular FormulaC20H18F6N2OS
Molecular Weight448.43 g/mol
Exact Mass448.10
IUPAC Name(5R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione
SMILESOc1ccc(C[C@@H]2CNC(=S)N2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H18F6N2OS/c21-19(22,23)14-7-13(8-15(10-14)20(24,25)26)5-6-28-16(11-27-18(28)30)9-12-1-3-17(29)4-2-12/h1-4,7-8,10,16,29H,5-6,9,11H2,(H,27,30)/t16-/m1/s1
InChIKeyGSRPFJHNIQAGEB-MRXNPFEDSA-N
XLogP4.77
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione?
The IUPAC name of (5R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione (CID 16745446) is (5R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione.
What is the SMILES notation for (5R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione?
The canonical SMILES for (5R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione is Oc1ccc(C[C@@H]2CNC(=S)N2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of (5R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione?
The InChIKey is GSRPFJHNIQAGEB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18F6N2OS/c21-19(22,23)14-7-13(8-15(10-14)20(24,25)26)5-6-28-16(11-27-18(28)30)9-12-1-3-17(29)4-2-12/h1-4,7-8,10,16,29H,5-6,9,11H2,(H,27,30)/t16-/m1/s1.
What are the key properties of (5R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione?
(5R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione has a molecular weight of 448.43 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione is sourced from PubChem (CID 16745446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).