3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea

C18H20N2O3S — CID 7944515

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
SMILESCOc1cccc(CN(C)C(=S)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H20N2O3S/c1-20(11-14-4-3-5-15(8-14)21-2)18(24)19-10-13-6-7-16-17(9-13)23-12-22-16/h3-9H,10-12H2,1-2H3,(H,19,24)
InChIKeyJLTTZPWMCMUMJZ-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.93
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea

3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea (PubChem CID 7944515) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
PubChem CID7944515
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
SMILESCOc1cccc(CN(C)C(=S)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H20N2O3S/c1-20(11-14-4-3-5-15(8-14)21-2)18(24)19-10-13-6-7-16-17(9-13)23-12-22-16/h3-9H,10-12H2,1-2H3,(H,19,24)
InChIKeyJLTTZPWMCMUMJZ-UHFFFAOYSA-N
XLogP2.93
TPSA42.96 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 ≤ 52.93
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-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl-methylamino]propanamide
CID 51168236
3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 8768028
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 86925143
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]thiourea
CID 9214601
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea
CID 7944505
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3645844
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 8530919
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108963134
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249481
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251506

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea (CID 7944515) is 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea is COc1cccc(CN(C)C(=S)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea?
The InChIKey is JLTTZPWMCMUMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-20(11-14-4-3-5-15(8-14)21-2)18(24)19-10-13-6-7-16-17(9-13)23-12-22-16/h3-9H,10-12H2,1-2H3,(H,19,24).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea?
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea has a molecular weight of 344.44 g/mol, XLogP of 2.93, 5 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-[(3-methoxyphenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 7944515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).