1-[1-(3-fluorophenoxy)-3-methylsulfanylpropan-2-yl]-3-isoquinolin-5-ylurea

C20H20FN3O2S — CID 23134043

IUPAC1-[1-(3-fluorophenoxy)-3-methylsulfanylpropan-2-yl]-3-isoquinolin-5-ylurea
SMILESCSCC(COc1cccc(F)c1)NC(=O)Nc1cccc2cnccc12
InChIInChI=1S/C20H20FN3O2S/c1-27-13-16(12-26-17-6-3-5-15(21)10-17)23-20(25)24-19-7-2-4-14-11-22-9-8-18(14)19/h2-11,16H,12-13H2,1H3,(H2,23,24,25)
InChIKeyOHPFNGOSSUETOD-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.31
Rot. Bonds7

About 1-[1-(3-fluorophenoxy)-3-methylsulfanylpropan-2-yl]-3-isoquinolin-5-ylurea

1-[1-(3-fluorophenoxy)-3-methylsulfanylpropan-2-yl]-3-isoquinolin-5-ylurea (PubChem CID 23134043) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[1-(3-fluorophenoxy)-3-methylsulfanylpropan-2-yl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[1-(3-fluorophenoxy)-3-methylsulfanylpropan-2-yl]-3-isoquinolin-5-ylurea
PubChem CID23134043
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name1-[1-(3-fluorophenoxy)-3-methylsulfanylpropan-2-yl]-3-isoquinolin-5-ylurea
SMILESCSCC(COc1cccc(F)c1)NC(=O)Nc1cccc2cnccc12
InChIInChI=1S/C20H20FN3O2S/c1-27-13-16(12-26-17-6-3-5-15(21)10-17)23-20(25)24-19-7-2-4-14-11-22-9-8-18(14)19/h2-11,16H,12-13H2,1H3,(H2,23,24,25)
InChIKeyOHPFNGOSSUETOD-UHFFFAOYSA-N
XLogP4.31
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4R)-2,2-diethyl-8-fluoro-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 25265637
Grc-6211
CID 138393987
1-(4-Ethoxyphenyl)-3-(5-isoquinolinyl)thiourea
CID 2371973
1-Isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea
CID 3625260
1-Isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea
CID 10425327
1-Isoquinolin-5-yl-3-(4-trifluoromethoxy-benzyl)-urea
CID 10451213
1-[(4R)-6-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 25263541
1-[(4R)-8-fluoro-2,2-dipropyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 25263542
1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea
CID 25264621
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea
CID 25264623
1-[(4R)-2,2-diethyl-6-fluoro-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea
CID 25264907
1-[(4R)-2,2-diethyl-6-fluoro-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 25265635

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenoxy)-3-methylsulfanylpropan-2-yl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[1-(3-fluorophenoxy)-3-methylsulfanylpropan-2-yl]-3-isoquinolin-5-ylurea (CID 23134043) is 1-[1-(3-fluorophenoxy)-3-methylsulfanylpropan-2-yl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[1-(3-fluorophenoxy)-3-methylsulfanylpropan-2-yl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[1-(3-fluorophenoxy)-3-methylsulfanylpropan-2-yl]-3-isoquinolin-5-ylurea is CSCC(COc1cccc(F)c1)NC(=O)Nc1cccc2cnccc12.
What is the InChIKey of 1-[1-(3-fluorophenoxy)-3-methylsulfanylpropan-2-yl]-3-isoquinolin-5-ylurea?
The InChIKey is OHPFNGOSSUETOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-27-13-16(12-26-17-6-3-5-15(21)10-17)23-20(25)24-19-7-2-4-14-11-22-9-8-18(14)19/h2-11,16H,12-13H2,1H3,(H2,23,24,25).
What are the key properties of 1-[1-(3-fluorophenoxy)-3-methylsulfanylpropan-2-yl]-3-isoquinolin-5-ylurea?
1-[1-(3-fluorophenoxy)-3-methylsulfanylpropan-2-yl]-3-isoquinolin-5-ylurea has a molecular weight of 385.46 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenoxy)-3-methylsulfanylpropan-2-yl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 23134043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).