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

C15H16N2O4S — CID 90584208

IUPAC1-(1,3-benzodioxol-5-yl)-3-(2-methoxy-2-thiophen-3-ylethyl)urea
SMILESCOC(CNC(=O)Nc1ccc2c(c1)OCO2)c1ccsc1
InChIInChI=1S/C15H16N2O4S/c1-19-14(10-4-5-22-8-10)7-16-15(18)17-11-2-3-12-13(6-11)21-9-20-12/h2-6,8,14H,7,9H2,1H3,(H2,16,17,18)
InChIKeyAIDQOXNFUBHWOC-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.99
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-3-(2-methoxy-2-thiophen-3-ylethyl)urea (PubChem CID 90584208) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(2-methoxy-2-thiophen-3-ylethyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(2-methoxy-2-thiophen-3-ylethyl)urea
PubChem CID90584208
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(2-methoxy-2-thiophen-3-ylethyl)urea
SMILESCOC(CNC(=O)Nc1ccc2c(c1)OCO2)c1ccsc1
InChIInChI=1S/C15H16N2O4S/c1-19-14(10-4-5-22-8-10)7-16-15(18)17-11-2-3-12-13(6-11)21-9-20-12/h2-6,8,14H,7,9H2,1H3,(H2,16,17,18)
InChIKeyAIDQOXNFUBHWOC-UHFFFAOYSA-N
XLogP2.99
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]urea
CID 122162659
1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 30606295
1-(4-chlorophenyl)-3-(2-methoxy-2-thiophen-3-ylethyl)urea
CID 90584205
1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea
CID 99981757
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylcarbamoylamino)acetamide
CID 110606306
1-(2-chlorophenyl)-3-[(2S)-2-methoxy-2-thiophen-3-ylethyl]urea
CID 97417096
1-(2-methoxyethyl)-3-[(2R)-2-methoxy-2-thiophen-3-ylethyl]urea
CID 97414529
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea
CID 95367592
(3S)-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97414430
1-benzyl-3-[(2R)-2-methoxy-2-thiophen-3-ylethyl]urea
CID 97414533

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-methoxy-2-thiophen-3-ylethyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-methoxy-2-thiophen-3-ylethyl)urea (CID 90584208) is 1-(1,3-benzodioxol-5-yl)-3-(2-methoxy-2-thiophen-3-ylethyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(2-methoxy-2-thiophen-3-ylethyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(2-methoxy-2-thiophen-3-ylethyl)urea is COC(CNC(=O)Nc1ccc2c(c1)OCO2)c1ccsc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(2-methoxy-2-thiophen-3-ylethyl)urea?
The InChIKey is AIDQOXNFUBHWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-19-14(10-4-5-22-8-10)7-16-15(18)17-11-2-3-12-13(6-11)21-9-20-12/h2-6,8,14H,7,9H2,1H3,(H2,16,17,18).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(2-methoxy-2-thiophen-3-ylethyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(2-methoxy-2-thiophen-3-ylethyl)urea has a molecular weight of 320.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(2-methoxy-2-thiophen-3-ylethyl)urea is sourced from PubChem (CID 90584208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).