1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-(3-fluoro-4-methylsulfinylphenyl)urea

C18H25FN2O2S — CID 136512166

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-(3-fluoro-4-methylsulfinylphenyl)urea
SMILESCS(=O)c1ccc(NC(=O)NC2CCC3CCCCC3C2)cc1F
InChIInChI=1S/C18H25FN2O2S/c1-24(23)17-9-8-15(11-16(17)19)21-18(22)20-14-7-6-12-4-2-3-5-13(12)10-14/h8-9,11-14H,2-7,10H2,1H3,(H2,20,21,22)
InChIKeyTYMKJLJXPMCAAD-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.04
Rot. Bonds3

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-(3-fluoro-4-methylsulfinylphenyl)urea

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-(3-fluoro-4-methylsulfinylphenyl)urea (PubChem CID 136512166) has the molecular formula C18H25FN2O2S and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-(3-fluoro-4-methylsulfinylphenyl)urea.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-(3-fluoro-4-methylsulfinylphenyl)urea
PubChem CID136512166
Molecular FormulaC18H25FN2O2S
Molecular Weight352.48 g/mol
Exact Mass352.16
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-(3-fluoro-4-methylsulfinylphenyl)urea
SMILESCS(=O)c1ccc(NC(=O)NC2CCC3CCCCC3C2)cc1F
InChIInChI=1S/C18H25FN2O2S/c1-24(23)17-9-8-15(11-16(17)19)21-18(22)20-14-7-6-12-4-2-3-5-13(12)10-14/h8-9,11-14H,2-7,10H2,1H3,(H2,20,21,22)
InChIKeyTYMKJLJXPMCAAD-UHFFFAOYSA-N
XLogP4.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-(3-fluoro-4-methylsulfinylphenyl)urea?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-(3-fluoro-4-methylsulfinylphenyl)urea (CID 136512166) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-(3-fluoro-4-methylsulfinylphenyl)urea.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-(3-fluoro-4-methylsulfinylphenyl)urea?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-(3-fluoro-4-methylsulfinylphenyl)urea is CS(=O)c1ccc(NC(=O)NC2CCC3CCCCC3C2)cc1F.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-(3-fluoro-4-methylsulfinylphenyl)urea?
The InChIKey is TYMKJLJXPMCAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2S/c1-24(23)17-9-8-15(11-16(17)19)21-18(22)20-14-7-6-12-4-2-3-5-13(12)10-14/h8-9,11-14H,2-7,10H2,1H3,(H2,20,21,22).
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-(3-fluoro-4-methylsulfinylphenyl)urea?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-(3-fluoro-4-methylsulfinylphenyl)urea has a molecular weight of 352.48 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-(3-fluoro-4-methylsulfinylphenyl)urea is sourced from PubChem (CID 136512166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).