1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea

C15H16N2O4S — CID 71804381

IUPAC1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea
SMILESO=C(NCCC(O)c1ccc2c(c1)OCO2)Nc1cccs1
InChIInChI=1S/C15H16N2O4S/c18-11(10-3-4-12-13(8-10)21-9-20-12)5-6-16-15(19)17-14-2-1-7-22-14/h1-4,7-8,11,18H,5-6,9H2,(H2,16,17,19)
InChIKeySGYOTZXFHKYNDE-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.72
Rot. Bonds5

About 1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea

1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea (PubChem CID 71804381) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea
PubChem CID71804381
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea
SMILESO=C(NCCC(O)c1ccc2c(c1)OCO2)Nc1cccs1
InChIInChI=1S/C15H16N2O4S/c18-11(10-3-4-12-13(8-10)21-9-20-12)5-6-16-15(19)17-14-2-1-7-22-14/h1-4,7-8,11,18H,5-6,9H2,(H2,16,17,19)
InChIKeySGYOTZXFHKYNDE-UHFFFAOYSA-N
XLogP2.72
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea
CID 124605589
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 97042822
1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea
CID 121132677
1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-tert-butylphenyl)urea
CID 121132692
1-[3-(furan-3-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea
CID 71804496
1-[(3R)-3-(furan-3-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea
CID 97106399
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]thiophene-2-sulfonamide
CID 71804346
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]thiophene-2-sulfonamide
CID 97042808
1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea
CID 99981757
N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
CID 121132594
N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide
CID 97414367
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide
CID 121132365

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea (CID 71804381) is 1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea is O=C(NCCC(O)c1ccc2c(c1)OCO2)Nc1cccs1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea?
The InChIKey is SGYOTZXFHKYNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c18-11(10-3-4-12-13(8-10)21-9-20-12)5-6-16-15(19)17-14-2-1-7-22-14/h1-4,7-8,11,18H,5-6,9H2,(H2,16,17,19).
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea?
1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea has a molecular weight of 320.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea is sourced from PubChem (CID 71804381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).