S-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate

C20H23F3N2O5S — CID 89169808

IUPACS-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate
SMILESCN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)SCCON(O)O
InChIInChI=1S/C20H23F3N2O5S/c1-24(19(26)31-14-13-29-25(27)28)12-11-18(15-5-3-2-4-6-15)30-17-9-7-16(8-10-17)20(21,22)23/h2-10,18,27-28H,11-14H2,1H3
InChIKeyZOEPETCCQHUKEV-UHFFFAOYSA-N
MW460.47 g/mol
LogP5.01
Rot. Bonds10

About S-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate

S-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate (PubChem CID 89169808) has the molecular formula C20H23F3N2O5S and a molecular weight of 460.47 g/mol. Its IUPAC name is S-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate.

Molecular Properties

Compound NameS-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate
PubChem CID89169808
Molecular FormulaC20H23F3N2O5S
Molecular Weight460.47 g/mol
Exact Mass460.13
IUPAC NameS-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate
SMILESCN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)SCCON(O)O
InChIInChI=1S/C20H23F3N2O5S/c1-24(19(26)31-14-13-29-25(27)28)12-11-18(15-5-3-2-4-6-15)30-17-9-7-16(8-10-17)20(21,22)23/h2-10,18,27-28H,11-14H2,1H3
InChIKeyZOEPETCCQHUKEV-UHFFFAOYSA-N
XLogP5.01
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetic acid
CID 22679172
carbon dioxide;hydroxy-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-(2-nitrooxyethylsulfanyl)methanolate;methane;bis(N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine);methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid;2-methylsulfanylethyl nitrate;bis(S-(2-nitrooxyethyl) N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate);hydroxide
CID 157495399
2-[4-(4-chlorobenzoyl)phenoxy]-N,2-dimethyl-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]propanamide
CID 59581884
2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid
CID 21301133
ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate
CID 59941162
(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11281720
1-(3-chloro-1-phenylpropoxy)-4-(trifluoromethyl)benzene
CID 12851437
phenyl N-[3-(4-methoxyphenoxy)-3-phenylpropyl]-N-methylcarbamate
CID 69379640
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine chloride
CID 44669843
methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium
CID 15940193
[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl] N-methyl-N-phenylcarbamate
CID 23651139
4,5-dihydroxy-2-(hydroxymethyl)-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxan-3-one
CID 142803444

Frequently Asked Questions

What is the IUPAC name of S-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate?
The IUPAC name of S-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate (CID 89169808) is S-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate.
What is the SMILES notation for S-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate?
The canonical SMILES for S-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate is CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)SCCON(O)O.
What is the InChIKey of S-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate?
The InChIKey is ZOEPETCCQHUKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O5S/c1-24(19(26)31-14-13-29-25(27)28)12-11-18(15-5-3-2-4-6-15)30-17-9-7-16(8-10-17)20(21,22)23/h2-10,18,27-28H,11-14H2,1H3.
What are the key properties of S-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate?
S-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate has a molecular weight of 460.47 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate is sourced from PubChem (CID 89169808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).