1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea

C13H18N2O2S — CID 8676777

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea
SMILESCCNC(=S)N(C)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18N2O2S/c1-3-14-13(18)15(2)9-10-4-5-11-12(8-10)17-7-6-16-11/h4-5,8H,3,6-7,9H2,1-2H3,(H,14,18)
InChIKeyTWKCPMFCDHJEOX-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.78
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea (PubChem CID 8676777) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea
PubChem CID8676777
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea
SMILESCCNC(=S)N(C)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18N2O2S/c1-3-14-13(18)15(2)9-10-4-5-11-12(8-10)17-7-6-16-11/h4-5,8H,3,6-7,9H2,1-2H3,(H,14,18)
InChIKeyTWKCPMFCDHJEOX-UHFFFAOYSA-N
XLogP1.78
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea
CID 8676775
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dimethylphenyl)-1-methylthiourea
CID 8654213
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide
CID 111319939
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethyl-N-methylbutanamide
CID 79814212
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-(2-methylpropyl)urea
CID 47128112
3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787170
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 8530919
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 7944515
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropanamide
CID 53288864
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide
CID 115649422

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea (CID 8676777) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea is CCNC(=S)N(C)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea?
The InChIKey is TWKCPMFCDHJEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-14-13(18)15(2)9-10-4-5-11-12(8-10)17-7-6-16-11/h4-5,8H,3,6-7,9H2,1-2H3,(H,14,18).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea has a molecular weight of 266.37 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea is sourced from PubChem (CID 8676777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).