1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)thiourea

C16H16N2O3S — CID 738884

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H16N2O3S/c1-19-13-5-3-12(4-6-13)18-16(22)17-9-11-2-7-14-15(8-11)21-10-20-14/h2-8H,9-10H2,1H3,(H2,17,18,22)
InChIKeyPNEJUAWZCCLRSJ-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.91
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)thiourea (PubChem CID 738884) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)thiourea
PubChem CID738884
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H16N2O3S/c1-19-13-5-3-12(4-6-13)18-16(22)17-9-11-2-7-14-15(8-11)21-10-20-14/h2-8H,9-10H2,1H3,(H2,17,18,22)
InChIKeyPNEJUAWZCCLRSJ-UHFFFAOYSA-N
XLogP2.91
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.91
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

N-(4-methoxybenzyl)-N'-phenylthiourea
CID 773303
3,4-Dimethoxy-N-(4-methoxyphenyl)benzylamine
CID 784220
N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(1-propylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 126696344
4-(3,4-Dimethoxyphenyl)-1-(2,4-dimethylphenyl)-2,3-dihydro-1H-imidazole-2-thione
CID 6621318
1-(1,3-Benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea
CID 2943796
N-Phenyl-1,3-benzodioxole-5-methanamine
CID 408359
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-dimethylphenyl)urea
CID 6466120
1-(1,3-Benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea
CID 948138
N-(1,3-benzodioxol-5-ylmethyl)-N'-cyclopropylthiourea
CID 972911
N-(3-chloro-4-fluorophenyl)-N'-(3,4-dimethoxybenzyl)thiourea
CID 1297290
N-(3,4-dimethoxyphenyl)-2-methyl-1-indolinecarbothioamide
CID 2957378
4-(1,3-benzodioxol-5-ylmethylamino)-1H-quinazoline-2-thione
CID 3677186

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)thiourea (CID 738884) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)thiourea?
The InChIKey is PNEJUAWZCCLRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-19-13-5-3-12(4-6-13)18-16(22)17-9-11-2-7-14-15(8-11)21-10-20-14/h2-8H,9-10H2,1H3,(H2,17,18,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)thiourea has a molecular weight of 316.38 g/mol, XLogP of 2.91, 4 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-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 738884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).