3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea

C17H20N2O3S — CID 51074800

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
SMILESCC(c1cccs1)N(C)C(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H20N2O3S/c1-12(16-4-3-9-23-16)19(2)17(20)18-11-13-5-6-14-15(10-13)22-8-7-21-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,18,20)
InChIKeyLGWXZIDDKLNWGR-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.42
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea

3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea (PubChem CID 51074800) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
PubChem CID51074800
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
SMILESCC(c1cccs1)N(C)C(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H20N2O3S/c1-12(16-4-3-9-23-16)19(2)17(20)18-11-13-5-6-14-15(10-13)22-8-7-21-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,18,20)
InChIKeyLGWXZIDDKLNWGR-UHFFFAOYSA-N
XLogP3.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea with MolForge

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Related Compounds

3-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-1-[(1R)-1-thiophen-2-ylethyl]urea
CID 30886324
3-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea
CID 30886325
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea
CID 94030945
3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 42930016
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2R)-2-hydroxy-3-methoxypropyl]-1-methylurea
CID 95133675
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanamide
CID 47097422
3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 17485093
1-methyl-3-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1-[(1R)-1-thiophen-2-ylethyl]urea
CID 97224609
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide
CID 54382320
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(methylamino)propanamide
CID 55096613
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide
CID 115175589
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28820708

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea (CID 51074800) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea is CC(c1cccs1)N(C)C(=O)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea?
The InChIKey is LGWXZIDDKLNWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-12(16-4-3-9-23-16)19(2)17(20)18-11-13-5-6-14-15(10-13)22-8-7-21-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,18,20).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea?
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea has a molecular weight of 332.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea is sourced from PubChem (CID 51074800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).