1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea

C15H20N2O4S — CID 95597199

IUPAC1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCSc1cc2c(cc1NC(=O)NC[C@@H]1CCCO1)OCCO2
InChIInChI=1S/C15H20N2O4S/c1-22-14-8-13-12(20-5-6-21-13)7-11(14)17-15(18)16-9-10-3-2-4-19-10/h7-8,10H,2-6,9H2,1H3,(H2,16,17,18)/t10-/m0/s1
InChIKeyNHXFVNWESVDCOM-JTQLQIEISA-N
MW324.40 g/mol
LogP2.48
Rot. Bonds4

About 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea

1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 95597199) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID95597199
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCSc1cc2c(cc1NC(=O)NC[C@@H]1CCCO1)OCCO2
InChIInChI=1S/C15H20N2O4S/c1-22-14-8-13-12(20-5-6-21-13)7-11(14)17-15(18)16-9-10-3-2-4-19-10/h7-8,10H,2-6,9H2,1H3,(H2,16,17,18)/t10-/m0/s1
InChIKeyNHXFVNWESVDCOM-JTQLQIEISA-N
XLogP2.48
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea with MolForge

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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-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 92967958
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064
4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid
CID 62866631
1-(2,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 6467733
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 29024878
1-(2-ethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 3764609
1-(4-chloro-2-fluorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 28946591
1-(5-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 51427378
1-(2,5-dimethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47194992
1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47194342
1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)urea
CID 146091310

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea (CID 95597199) is 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea is CSc1cc2c(cc1NC(=O)NC[C@@H]1CCCO1)OCCO2.
What is the InChIKey of 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is NHXFVNWESVDCOM-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-22-14-8-13-12(20-5-6-21-13)7-11(14)17-15(18)16-9-10-3-2-4-19-10/h7-8,10H,2-6,9H2,1H3,(H2,16,17,18)/t10-/m0/s1.
What are the key properties of 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea?
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 324.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 95597199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).