1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea

C18H21FN2O3S — CID 87037058

IUPAC1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea
SMILESCCC(NC(=O)NCCc1cc(F)cc2c1OCOC2)c1cccs1
InChIInChI=1S/C18H21FN2O3S/c1-2-15(16-4-3-7-25-16)21-18(22)20-6-5-12-8-14(19)9-13-10-23-11-24-17(12)13/h3-4,7-9,15H,2,5-6,10-11H2,1H3,(H2,20,21,22)
InChIKeyIYLXNMZDPIFTBM-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.75
Rot. Bonds6

About 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea (PubChem CID 87037058) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea.

Molecular Properties

Compound Name1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea
PubChem CID87037058
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Name1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea
SMILESCCC(NC(=O)NCCc1cc(F)cc2c1OCOC2)c1cccs1
InChIInChI=1S/C18H21FN2O3S/c1-2-15(16-4-3-7-25-16)21-18(22)20-6-5-12-8-14(19)9-13-10-23-11-24-17(12)13/h3-4,7-9,15H,2,5-6,10-11H2,1H3,(H2,20,21,22)
InChIKeyIYLXNMZDPIFTBM-UHFFFAOYSA-N
XLogP3.75
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hex-5-en-3-ylurea
CID 119051038
N-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide
CID 47039239
1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea
CID 86999685
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258497
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673054
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea
CID 94555448
2-[(1S)-1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]propyl]phenol
CID 99701469
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2,2-dimethylpropanamide
CID 47180608
N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide
CID 55842902
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(3-methoxy-2-pyridinyl)urea
CID 75456111
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-hydroxyphenyl)acetamide
CID 86865764
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55841367

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea?
The IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea (CID 87037058) is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea.
What is the SMILES notation for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea?
The canonical SMILES for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea is CCC(NC(=O)NCCc1cc(F)cc2c1OCOC2)c1cccs1.
What is the InChIKey of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea?
The InChIKey is IYLXNMZDPIFTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-2-15(16-4-3-7-25-16)21-18(22)20-6-5-12-8-14(19)9-13-10-23-11-24-17(12)13/h3-4,7-9,15H,2,5-6,10-11H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea?
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea has a molecular weight of 364.44 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea is sourced from PubChem (CID 87037058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).