3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea

C19H22N2O3S — CID 7944636

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea
SMILESCOCCN(Cc1ccccc1)C(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O3S/c1-22-10-9-21(13-15-5-3-2-4-6-15)19(25)20-12-16-7-8-17-18(11-16)24-14-23-17/h2-8,11H,9-10,12-14H2,1H3,(H,20,25)
InChIKeyWDMKWUULFYNKPR-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.94
Rot. Bonds7

About 3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea

3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea (PubChem CID 7944636) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea
PubChem CID7944636
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea
SMILESCOCCN(Cc1ccccc1)C(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O3S/c1-22-10-9-21(13-15-5-3-2-4-6-15)19(25)20-12-16-7-8-17-18(11-16)24-14-23-17/h2-8,11H,9-10,12-14H2,1H3,(H,20,25)
InChIKeyWDMKWUULFYNKPR-UHFFFAOYSA-N
XLogP2.94
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1149944
2-[acetyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161193
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 7944515
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 8676261
N-benzyl-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134028376
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(1R)-1-phenylethyl]thiourea
CID 9231864
1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 18274497
4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid
CID 122023297
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3645844
3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-3-phenylpropanamide;hydrochloride
CID 119951448
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454865

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea (CID 7944636) is 3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea is COCCN(Cc1ccccc1)C(=S)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea?
The InChIKey is WDMKWUULFYNKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-22-10-9-21(13-15-5-3-2-4-6-15)19(25)20-12-16-7-8-17-18(11-16)24-14-23-17/h2-8,11H,9-10,12-14H2,1H3,(H,20,25).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea?
3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea has a molecular weight of 358.46 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea is sourced from PubChem (CID 7944636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).