N-(2-methylprop-2-enyl)-N-[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]thiohydroxylamine

C25H30F3NOS — CID 88947974

IUPACN-(2-methylprop-2-enyl)-N-[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]thiohydroxylamine
SMILESC=CC[C@@](COC(C)c1cc(C)cc(C(F)(F)F)c1)(c1ccccc1)N(S)CC(=C)C
InChIInChI=1S/C25H30F3NOS/c1-6-12-24(29(31)16-18(2)3,22-10-8-7-9-11-22)17-30-20(5)21-13-19(4)14-23(15-21)25(26,27)28/h6-11,13-15,20,31H,1-2,12,16-17H2,3-5H3/t20?,24-/m1/s1
InChIKeyHUGZGXXHNHIVNW-PIFIWZBESA-N
MW449.58 g/mol
LogP7.29
Rot. Bonds10

About N-(2-methylprop-2-enyl)-N-[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]thiohydroxylamine

N-(2-methylprop-2-enyl)-N-[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]thiohydroxylamine (PubChem CID 88947974) has the molecular formula C25H30F3NOS and a molecular weight of 449.58 g/mol. Its IUPAC name is N-(2-methylprop-2-enyl)-N-[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]thiohydroxylamine.

Molecular Properties

Compound NameN-(2-methylprop-2-enyl)-N-[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]thiohydroxylamine
PubChem CID88947974
Molecular FormulaC25H30F3NOS
Molecular Weight449.58 g/mol
Exact Mass449.20
IUPAC NameN-(2-methylprop-2-enyl)-N-[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]thiohydroxylamine
SMILESC=CC[C@@](COC(C)c1cc(C)cc(C(F)(F)F)c1)(c1ccccc1)N(S)CC(=C)C
InChIInChI=1S/C25H30F3NOS/c1-6-12-24(29(31)16-18(2)3,22-10-8-7-9-11-22)17-30-20(5)21-13-19(4)14-23(15-21)25(26,27)28/h6-11,13-15,20,31H,1-2,12,16-17H2,3-5H3/t20?,24-/m1/s1
InChIKeyHUGZGXXHNHIVNW-PIFIWZBESA-N
XLogP7.29
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylprop-2-enyl)-N-[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]thiohydroxylamine?
The IUPAC name of N-(2-methylprop-2-enyl)-N-[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]thiohydroxylamine (CID 88947974) is N-(2-methylprop-2-enyl)-N-[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]thiohydroxylamine.
What is the SMILES notation for N-(2-methylprop-2-enyl)-N-[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]thiohydroxylamine?
The canonical SMILES for N-(2-methylprop-2-enyl)-N-[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]thiohydroxylamine is C=CC[C@@](COC(C)c1cc(C)cc(C(F)(F)F)c1)(c1ccccc1)N(S)CC(=C)C.
What is the InChIKey of N-(2-methylprop-2-enyl)-N-[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]thiohydroxylamine?
The InChIKey is HUGZGXXHNHIVNW-PIFIWZBESA-N. The full InChI is InChI=1S/C25H30F3NOS/c1-6-12-24(29(31)16-18(2)3,22-10-8-7-9-11-22)17-30-20(5)21-13-19(4)14-23(15-21)25(26,27)28/h6-11,13-15,20,31H,1-2,12,16-17H2,3-5H3/t20?,24-/m1/s1.
What are the key properties of N-(2-methylprop-2-enyl)-N-[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]thiohydroxylamine?
N-(2-methylprop-2-enyl)-N-[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]thiohydroxylamine has a molecular weight of 449.58 g/mol, XLogP of 7.29, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylprop-2-enyl)-N-[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]thiohydroxylamine is sourced from PubChem (CID 88947974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).