1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea

C15H14N2O3S — CID 46860083

IUPAC1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H14N2O3S/c1-21-12-5-2-10(3-6-12)16-15(18)17-11-4-7-13-14(8-11)20-9-19-13/h2-8H,9H2,1H3,(H2,16,17,18)
InChIKeyWLCKKJQWLXSFEW-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.78
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea

1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea (PubChem CID 46860083) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea
PubChem CID46860083
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H14N2O3S/c1-21-12-5-2-10(3-6-12)16-15(18)17-11-4-7-13-14(8-11)20-9-19-13/h2-8H,9H2,1H3,(H2,16,17,18)
InChIKeyWLCKKJQWLXSFEW-UHFFFAOYSA-N
XLogP3.78
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121082710
1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699478
1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea
CID 46860052
4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid
CID 108893705
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide
CID 53302610
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
1-(1,3-benzodioxol-5-yl)-3-(3-hydroxyphenyl)urea
CID 108893703
1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea
CID 10589488
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea (CID 46860083) is 1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea is CSc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea?
The InChIKey is WLCKKJQWLXSFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-21-12-5-2-10(3-6-12)16-15(18)17-11-4-7-13-14(8-11)20-9-19-13/h2-8H,9H2,1H3,(H2,16,17,18).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea has a molecular weight of 302.36 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 46860083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).