1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-(2-phenylethyl)thiourea

C19H22N2O2S — CID 8787450

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-(2-phenylethyl)thiourea
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=S)NCCc1ccccc1
InChIInChI=1S/C19H22N2O2S/c1-21(19(24)20-12-11-15-7-3-2-4-8-15)13-16-14-22-17-9-5-6-10-18(17)23-16/h2-10,16H,11-14H2,1H3,(H,20,24)/t16-/m1/s1
InChIKeyXDYGQKWECFGTFU-MRXNPFEDSA-N
MW342.46 g/mol
LogP2.88
Rot. Bonds5

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-(2-phenylethyl)thiourea

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-(2-phenylethyl)thiourea (PubChem CID 8787450) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-(2-phenylethyl)thiourea
PubChem CID8787450
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-(2-phenylethyl)thiourea
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=S)NCCc1ccccc1
InChIInChI=1S/C19H22N2O2S/c1-21(19(24)20-12-11-15-7-3-2-4-8-15)13-16-14-22-17-9-5-6-10-18(17)23-16/h2-10,16H,11-14H2,1H3,(H,20,24)/t16-/m1/s1
InChIKeyXDYGQKWECFGTFU-MRXNPFEDSA-N
XLogP2.88
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.88
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

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 7945022
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
CID 6593594
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea
CID 2460183
N-[2-(4-chlorophenyl)ethyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 4784187
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea
CID 8787298
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
CID 2850688
3-(benzylsulfamoyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,4-dimethylbenzamide
CID 40881258
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-phenylthiourea
CID 934671
1-(benzylcarbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylcyclopentane-1-carboxamide
CID 55618250
2-[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111270407

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-(2-phenylethyl)thiourea (CID 8787450) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-(2-phenylethyl)thiourea is CN(C[C@@H]1COc2ccccc2O1)C(=S)NCCc1ccccc1.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-(2-phenylethyl)thiourea?
The InChIKey is XDYGQKWECFGTFU-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-21(19(24)20-12-11-15-7-3-2-4-8-15)13-16-14-22-17-9-5-6-10-18(17)23-16/h2-10,16H,11-14H2,1H3,(H,20,24)/t16-/m1/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-(2-phenylethyl)thiourea?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-(2-phenylethyl)thiourea has a molecular weight of 342.46 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 8787450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).