1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea

C18H20N2O3S — CID 21148362

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea
SMILESCCN(CC1COc2ccccc2O1)C(=O)NSc1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-2-20(18(21)19-24-15-8-4-3-5-9-15)12-14-13-22-16-10-6-7-11-17(16)23-14/h3-11,14H,2,12-13H2,1H3,(H,19,21)
InChIKeyCYVGXAMPAFBGSN-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.57
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea (PubChem CID 21148362) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea
PubChem CID21148362
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea
SMILESCCN(CC1COc2ccccc2O1)C(=O)NSc1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-2-20(18(21)19-24-15-8-4-3-5-9-15)12-14-13-22-16-10-6-7-11-17(16)23-14/h3-11,14H,2,12-13H2,1H3,(H,19,21)
InChIKeyCYVGXAMPAFBGSN-UHFFFAOYSA-N
XLogP3.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 78793604
2-anilino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 119683221
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide;hydrochloride
CID 119267933
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(furan-2-ylmethyl)urea
CID 51074106
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-hydroxybenzamide
CID 112791959
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea
CID 60547355
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-ethylurea
CID 48738687
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-phenylthiourea
CID 934671
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-methoxy-2-methylpropanamide
CID 103872991
4-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-methylbutanamide
CID 80542577

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea (CID 21148362) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea is CCN(CC1COc2ccccc2O1)C(=O)NSc1ccccc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea?
The InChIKey is CYVGXAMPAFBGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-2-20(18(21)19-24-15-8-4-3-5-9-15)12-14-13-22-16-10-6-7-11-17(16)23-14/h3-11,14H,2,12-13H2,1H3,(H,19,21).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea has a molecular weight of 344.44 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea is sourced from PubChem (CID 21148362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).