1-[(1S)-1-phenylethyl]-7-(trifluoromethylsulfanyl)-3,4-dihydroquinolin-2-one;urea

C19H20F3N3O2S — CID 178034160

IUPAC1-[(1S)-1-phenylethyl]-7-(trifluoromethylsulfanyl)-3,4-dihydroquinolin-2-one;urea
SMILESC[C@@H](c1ccccc1)N1C(=O)CCc2ccc(SC(F)(F)F)cc21.NC(N)=O
InChIInChI=1S/C18H16F3NOS.CH4N2O/c1-12(13-5-3-2-4-6-13)22-16-11-15(24-18(19,20)21)9-7-14(16)8-10-17(22)23;2-1(3)4/h2-7,9,11-12H,8,10H2,1H3;(H4,2,3,4)/t12-;/m0./s1
InChIKeyDANCDMITZTVRKD-YDALLXLXSA-N
MW411.45 g/mol
LogP4.36
Rot. Bonds3

About 1-[(1S)-1-phenylethyl]-7-(trifluoromethylsulfanyl)-3,4-dihydroquinolin-2-one;urea

1-[(1S)-1-phenylethyl]-7-(trifluoromethylsulfanyl)-3,4-dihydroquinolin-2-one;urea (PubChem CID 178034160) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is 1-[(1S)-1-phenylethyl]-7-(trifluoromethylsulfanyl)-3,4-dihydroquinolin-2-one;urea.

Molecular Properties

Compound Name1-[(1S)-1-phenylethyl]-7-(trifluoromethylsulfanyl)-3,4-dihydroquinolin-2-one;urea
PubChem CID178034160
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC Name1-[(1S)-1-phenylethyl]-7-(trifluoromethylsulfanyl)-3,4-dihydroquinolin-2-one;urea
SMILESC[C@@H](c1ccccc1)N1C(=O)CCc2ccc(SC(F)(F)F)cc21.NC(N)=O
InChIInChI=1S/C18H16F3NOS.CH4N2O/c1-12(13-5-3-2-4-6-13)22-16-11-15(24-18(19,20)21)9-7-14(16)8-10-17(22)23;2-1(3)4/h2-7,9,11-12H,8,10H2,1H3;(H4,2,3,4)/t12-;/m0./s1
InChIKeyDANCDMITZTVRKD-YDALLXLXSA-N
XLogP4.36
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenylethyl]-7-(trifluoromethylsulfanyl)-3,4-dihydroquinolin-2-one;urea?
The IUPAC name of 1-[(1S)-1-phenylethyl]-7-(trifluoromethylsulfanyl)-3,4-dihydroquinolin-2-one;urea (CID 178034160) is 1-[(1S)-1-phenylethyl]-7-(trifluoromethylsulfanyl)-3,4-dihydroquinolin-2-one;urea.
What is the SMILES notation for 1-[(1S)-1-phenylethyl]-7-(trifluoromethylsulfanyl)-3,4-dihydroquinolin-2-one;urea?
The canonical SMILES for 1-[(1S)-1-phenylethyl]-7-(trifluoromethylsulfanyl)-3,4-dihydroquinolin-2-one;urea is C[C@@H](c1ccccc1)N1C(=O)CCc2ccc(SC(F)(F)F)cc21.NC(N)=O.
What is the InChIKey of 1-[(1S)-1-phenylethyl]-7-(trifluoromethylsulfanyl)-3,4-dihydroquinolin-2-one;urea?
The InChIKey is DANCDMITZTVRKD-YDALLXLXSA-N. The full InChI is InChI=1S/C18H16F3NOS.CH4N2O/c1-12(13-5-3-2-4-6-13)22-16-11-15(24-18(19,20)21)9-7-14(16)8-10-17(22)23;2-1(3)4/h2-7,9,11-12H,8,10H2,1H3;(H4,2,3,4)/t12-;/m0./s1.
What are the key properties of 1-[(1S)-1-phenylethyl]-7-(trifluoromethylsulfanyl)-3,4-dihydroquinolin-2-one;urea?
1-[(1S)-1-phenylethyl]-7-(trifluoromethylsulfanyl)-3,4-dihydroquinolin-2-one;urea has a molecular weight of 411.45 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenylethyl]-7-(trifluoromethylsulfanyl)-3,4-dihydroquinolin-2-one;urea is sourced from PubChem (CID 178034160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).