1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea

C24H24N2O2S — CID 19631339

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C24H24N2O2S/c1-17-8-10-21(18(2)12-17)25-24(29)26(14-19-6-4-3-5-7-19)15-20-9-11-22-23(13-20)28-16-27-22/h3-13H,14-16H2,1-2H3,(H,25,29)
InChIKeyFSIZSKOJLDBHQK-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.43
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea

1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea (PubChem CID 19631339) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea
PubChem CID19631339
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C24H24N2O2S/c1-17-8-10-21(18(2)12-17)25-24(29)26(14-19-6-4-3-5-7-19)15-20-9-11-22-23(13-20)28-16-27-22/h3-13H,14-16H2,1-2H3,(H,25,29)
InChIKeyFSIZSKOJLDBHQK-UHFFFAOYSA-N
XLogP5.43
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.43
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-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2-chloro-5-methylphenyl)thiourea
CID 44665570
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 1375199
1-benzyl-3-(2,4-dimethylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175568
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 1141938
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4198958
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17369601
1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 3320668
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3645844
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea
CID 5174533
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-1-[(5-methylfuran-2-yl)methyl]urea
CID 1058691
1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea (CID 19631339) is 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is FSIZSKOJLDBHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-17-8-10-21(18(2)12-17)25-24(29)26(14-19-6-4-3-5-7-19)15-20-9-11-22-23(13-20)28-16-27-22/h3-13H,14-16H2,1-2H3,(H,25,29).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 404.54 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 19631339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).