1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylsulfanylphenyl)urea

C19H22N2O3S — CID 94156065

IUPAC1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylsulfanylphenyl)urea
SMILESCCSc1ccccc1NC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H22N2O3S/c1-3-25-18-7-5-4-6-15(18)21-19(22)20-13(2)14-8-9-16-17(12-14)24-11-10-23-16/h4-9,12-13H,3,10-11H2,1-2H3,(H2,20,21,22)/t13-/m0/s1
InChIKeyGBGYUFIMJMFODW-ZDUSSCGKSA-N
MW358.46 g/mol
LogP4.45
Rot. Bonds5

About 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylsulfanylphenyl)urea

1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylsulfanylphenyl)urea (PubChem CID 94156065) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylsulfanylphenyl)urea
PubChem CID94156065
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylsulfanylphenyl)urea
SMILESCCSc1ccccc1NC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H22N2O3S/c1-3-25-18-7-5-4-6-15(18)21-19(22)20-13(2)14-8-9-16-17(12-14)24-11-10-23-16/h4-9,12-13H,3,10-11H2,1-2H3,(H2,20,21,22)/t13-/m0/s1
InChIKeyGBGYUFIMJMFODW-ZDUSSCGKSA-N
XLogP4.45
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 17182100
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propylurea
CID 29024804
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(morpholin-4-ylmethyl)phenyl]urea
CID 55833777
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 9117038
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea
CID 41439579
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 51177619
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 18129431
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)acetamide
CID 51177669
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea
CID 41304249
(2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride
CID 119270832

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylsulfanylphenyl)urea?
The IUPAC name of 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylsulfanylphenyl)urea (CID 94156065) is 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylsulfanylphenyl)urea.
What is the SMILES notation for 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylsulfanylphenyl)urea?
The canonical SMILES for 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylsulfanylphenyl)urea is CCSc1ccccc1NC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylsulfanylphenyl)urea?
The InChIKey is GBGYUFIMJMFODW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-3-25-18-7-5-4-6-15(18)21-19(22)20-13(2)14-8-9-16-17(12-14)24-11-10-23-16/h4-9,12-13H,3,10-11H2,1-2H3,(H2,20,21,22)/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylsulfanylphenyl)urea?
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylsulfanylphenyl)urea has a molecular weight of 358.46 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylsulfanylphenyl)urea is sourced from PubChem (CID 94156065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).