1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea

C13H16N2O3S — CID 56823064

IUPAC1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1cc2c(cc1SC)OCCO2
InChIInChI=1S/C13H16N2O3S/c1-3-4-14-13(16)15-9-7-10-11(8-12(9)19-2)18-6-5-17-10/h3,7-8H,1,4-6H2,2H3,(H2,14,15,16)
InChIKeyUNJQFQLEYIUJBE-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.49
Rot. Bonds4

About 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea

1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea (PubChem CID 56823064) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea.

Molecular Properties

Compound Name1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea
PubChem CID56823064
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1cc2c(cc1SC)OCCO2
InChIInChI=1S/C13H16N2O3S/c1-3-4-14-13(16)15-9-7-10-11(8-12(9)19-2)18-6-5-17-10/h3,7-8H,1,4-6H2,2H3,(H2,14,15,16)
InChIKeyUNJQFQLEYIUJBE-UHFFFAOYSA-N
XLogP2.49
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 95597200
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95597199
7-amino-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)heptanamide
CID 119764658
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 95597203
N-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
CID 130607978
6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 83814911
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide
CID 38160838
N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenylbenzamide
CID 86878163
2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117353201
3-methylsulfanyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]thiophene-2-carboxamide
CID 56783004
1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea
CID 47375927
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N-prop-2-enylacetamide
CID 47007130

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea?
The IUPAC name of 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea (CID 56823064) is 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea.
What is the SMILES notation for 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea?
The canonical SMILES for 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea is C=CCNC(=O)Nc1cc2c(cc1SC)OCCO2.
What is the InChIKey of 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea?
The InChIKey is UNJQFQLEYIUJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-4-14-13(16)15-9-7-10-11(8-12(9)19-2)18-6-5-17-10/h3,7-8H,1,4-6H2,2H3,(H2,14,15,16).
What are the key properties of 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea?
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea has a molecular weight of 280.35 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea is sourced from PubChem (CID 56823064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).