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

C19H22N2O2S — CID 8654213

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dimethylphenyl)-1-methylthiourea
SMILESCc1cccc(NC(=S)N(C)Cc2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C19H22N2O2S/c1-13-5-4-6-16(14(13)2)20-19(24)21(3)12-15-7-8-17-18(11-15)23-10-9-22-17/h4-8,11H,9-10,12H2,1-3H3,(H,20,24)
InChIKeyQHBRDCKGAVEPHE-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.90
Rot. Bonds3

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

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dimethylphenyl)-1-methylthiourea (PubChem CID 8654213) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dimethylphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dimethylphenyl)-1-methylthiourea
PubChem CID8654213
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dimethylphenyl)-1-methylthiourea
SMILESCc1cccc(NC(=S)N(C)Cc2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C19H22N2O2S/c1-13-5-4-6-16(14(13)2)20-19(24)21(3)12-15-7-8-17-18(11-15)23-10-9-22-17/h4-8,11H,9-10,12H2,1-3H3,(H,20,24)
InChIKeyQHBRDCKGAVEPHE-UHFFFAOYSA-N
XLogP3.90
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.90
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

2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 8553314
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea
CID 8676777
3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea
CID 8676775
3-(2,3-dimethylphenyl)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea
CID 8680216
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,3-dimethylphenyl)cyclopropane-1-carboxamide
CID 113198710
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(2-methylphenyl)acetamide
CID 34764151
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)acetamide
CID 17397609
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
2-benzamido-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide
CID 34765093
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,6-dimethylpyridine-2-carboxamide
CID 35701637
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dimethylphenyl)acetamide
CID 39966173
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide
CID 42894360

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dimethylphenyl)-1-methylthiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dimethylphenyl)-1-methylthiourea (CID 8654213) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dimethylphenyl)-1-methylthiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dimethylphenyl)-1-methylthiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dimethylphenyl)-1-methylthiourea is Cc1cccc(NC(=S)N(C)Cc2ccc3c(c2)OCCO3)c1C.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dimethylphenyl)-1-methylthiourea?
The InChIKey is QHBRDCKGAVEPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-13-5-4-6-16(14(13)2)20-19(24)21(3)12-15-7-8-17-18(11-15)23-10-9-22-17/h4-8,11H,9-10,12H2,1-3H3,(H,20,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dimethylphenyl)-1-methylthiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dimethylphenyl)-1-methylthiourea has a molecular weight of 342.46 g/mol, XLogP of 3.90, 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-(2,3-dimethylphenyl)-1-methylthiourea is sourced from PubChem (CID 8654213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).