3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea

C16H16N2O3S — CID 7942600

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea
SMILESCN(C(=S)NCc1ccc2c(c1)OCO2)c1ccc(O)cc1
InChIInChI=1S/C16H16N2O3S/c1-18(12-3-5-13(19)6-4-12)16(22)17-9-11-2-7-14-15(8-11)21-10-20-14/h2-8,19H,9-10H2,1H3,(H,17,22)
InChIKeyUCQLTSHHOMWBFX-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.63
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea

3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea (PubChem CID 7942600) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea
PubChem CID7942600
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea
SMILESCN(C(=S)NCc1ccc2c(c1)OCO2)c1ccc(O)cc1
InChIInChI=1S/C16H16N2O3S/c1-18(12-3-5-13(19)6-4-12)16(22)17-9-11-2-7-14-15(8-11)21-10-20-14/h2-8,19H,9-10H2,1H3,(H,17,22)
InChIKeyUCQLTSHHOMWBFX-UHFFFAOYSA-N
XLogP2.63
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.63
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

1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
CID 3666448
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(1R)-1-phenylethyl]thiourea
CID 9231864
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8669471
N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 108502994
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea
CID 8786429
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]thiourea
CID 9214601
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 8530919

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea (CID 7942600) is 3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea is CN(C(=S)NCc1ccc2c(c1)OCO2)c1ccc(O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea?
The InChIKey is UCQLTSHHOMWBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-18(12-3-5-13(19)6-4-12)16(22)17-9-11-2-7-14-15(8-11)21-10-20-14/h2-8,19H,9-10H2,1H3,(H,17,22).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea?
3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea has a molecular weight of 316.38 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea is sourced from PubChem (CID 7942600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).