3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea

C15H16N2O3S — CID 42930016

IUPAC3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
SMILESCC(c1cccs1)N(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O3S/c1-10(14-4-3-7-21-14)17(2)15(18)16-11-5-6-12-13(8-11)20-9-19-12/h3-8,10H,9H2,1-2H3,(H,16,18)
InChIKeyQIOHGXMDGXOPHU-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.70
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea

3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea (PubChem CID 42930016) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
PubChem CID42930016
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
SMILESCC(c1cccs1)N(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O3S/c1-10(14-4-3-7-21-14)17(2)15(18)16-11-5-6-12-13(8-11)20-9-19-12/h3-8,10H,9H2,1-2H3,(H,16,18)
InChIKeyQIOHGXMDGXOPHU-UHFFFAOYSA-N
XLogP3.70
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea
CID 95728194
1-methyl-3-(4-sulfamoylphenyl)-1-[(1S)-1-thiophen-2-ylethyl]urea
CID 40881689
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9052242
1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea
CID 12876416
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516879
N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051783
1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea
CID 167788947
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 970506
N-(1,3-benzodioxol-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 39427750
N-methyl-N-(1-thiophen-2-ylethyl)morpholine-4-carboxamide
CID 115575769
3-(2-fluorophenyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 42930015

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea (CID 42930016) is 3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea is CC(c1cccs1)N(C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea?
The InChIKey is QIOHGXMDGXOPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10(14-4-3-7-21-14)17(2)15(18)16-11-5-6-12-13(8-11)20-9-19-12/h3-8,10H,9H2,1-2H3,(H,16,18).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea?
3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea has a molecular weight of 304.37 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea is sourced from PubChem (CID 42930016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).