1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane

C19H24N2O2S — CID 143498202

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
SMILESCC.Cc1cccc(CNC(=S)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H18N2O2S.C2H6/c1-12-3-2-4-13(7-12)9-18-17(22)19-10-14-5-6-15-16(8-14)21-11-20-15;1-2/h2-8H,9-11H2,1H3,(H2,18,19,22);1-2H3
InChIKeyOITVBQFSPINKDO-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.91
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane

1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane (PubChem CID 143498202) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
PubChem CID143498202
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
SMILESCC.Cc1cccc(CNC(=S)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H18N2O2S.C2H6/c1-12-3-2-4-13(7-12)9-18-17(22)19-10-14-5-6-15-16(8-14)21-11-20-15;1-2/h2-8H,9-11H2,1H3,(H2,18,19,22);1-2H3
InChIKeyOITVBQFSPINKDO-UHFFFAOYSA-N
XLogP3.91
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea
CID 8786429
2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161585
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-fluoro-2-methylphenyl)methyl]thiourea
CID 23940152
N-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide
CID 109118236
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112975114
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454865
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea
CID 4849056
1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8626665
3-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)propyl-benzyl-methylazanium
CID 9284259
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8669471

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane (CID 143498202) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane is CC.Cc1cccc(CNC(=S)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane?
The InChIKey is OITVBQFSPINKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S.C2H6/c1-12-3-2-4-13(7-12)9-18-17(22)19-10-14-5-6-15-16(8-14)21-11-20-15;1-2/h2-8H,9-11H2,1H3,(H2,18,19,22);1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane has a molecular weight of 344.48 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane is sourced from PubChem (CID 143498202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).