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

C17H18N2O3S — CID 3589166

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
SMILESCOc1cccc(CNC(=S)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H18N2O3S/c1-20-14-4-2-3-12(7-14)9-18-17(23)19-10-13-5-6-15-16(8-13)22-11-21-15/h2-8H,9-11H2,1H3,(H2,18,19,23)
InChIKeyONTKDLKCKGYLGG-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.59
Rot. Bonds5

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

1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea (PubChem CID 3589166) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
PubChem CID3589166
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
SMILESCOc1cccc(CNC(=S)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H18N2O3S/c1-20-14-4-2-3-12(7-14)9-18-17(23)19-10-13-5-6-15-16(8-13)22-11-21-15/h2-8H,9-11H2,1H3,(H2,18,19,23)
InChIKeyONTKDLKCKGYLGG-UHFFFAOYSA-N
XLogP2.59
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 7944515
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 86925143
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108963134
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl-methylamino]propanamide
CID 51168236
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea
CID 41013708
1-amino-3-[(3-methoxyphenyl)methyl]thiourea
CID 58338480
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251506
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249481
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-methoxy-2-(3-methoxyphenyl)ethyl]oxamide
CID 90623597

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea (CID 3589166) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea is COc1cccc(CNC(=S)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea?
The InChIKey is ONTKDLKCKGYLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-20-14-4-2-3-12(7-14)9-18-17(23)19-10-13-5-6-15-16(8-13)22-11-21-15/h2-8H,9-11H2,1H3,(H2,18,19,23).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea has a molecular weight of 330.41 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 3589166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).