3-(2,3-dimethylphenyl)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea

C20H26N2O2S — CID 8680216

IUPAC3-(2,3-dimethylphenyl)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea
SMILESCCOc1ccc(CN(C)C(=S)Nc2cccc(C)c2C)cc1OC
InChIInChI=1S/C20H26N2O2S/c1-6-24-18-11-10-16(12-19(18)23-5)13-22(4)20(25)21-17-9-7-8-14(2)15(17)3/h7-12H,6,13H2,1-5H3,(H,21,25)
InChIKeyBQEHABTVYJJNQY-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.54
Rot. Bonds6

About 3-(2,3-dimethylphenyl)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea

3-(2,3-dimethylphenyl)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea (PubChem CID 8680216) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea
PubChem CID8680216
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name3-(2,3-dimethylphenyl)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea
SMILESCCOc1ccc(CN(C)C(=S)Nc2cccc(C)c2C)cc1OC
InChIInChI=1S/C20H26N2O2S/c1-6-24-18-11-10-16(12-19(18)23-5)13-22(4)20(25)21-17-9-7-8-14(2)15(17)3/h7-12H,6,13H2,1-5H3,(H,21,25)
InChIKeyBQEHABTVYJJNQY-UHFFFAOYSA-N
XLogP4.54
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.54
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

N-(2,3-dimethylphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 18151887
3-(2,3-dimethylphenyl)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1-propylthiourea
CID 8628408
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methyl-3-(2-methylphenyl)thiourea
CID 8682630
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dimethylphenyl)-1-methylthiourea
CID 8654213
[2-(2,3-dimethylanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2656783
3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 8681429
N-(2,3-dimethylphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]acetamide
CID 9434477
(2R)-N-(3-chloro-2-methylphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanamide
CID 9494560
2-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 9058226
3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea
CID 98606974
1-[(5-chloro-2-methoxyphenyl)methyl]-1-methyl-3-(2-methylphenyl)thiourea
CID 8565188
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19344200

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea?
The IUPAC name of 3-(2,3-dimethylphenyl)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea (CID 8680216) is 3-(2,3-dimethylphenyl)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea?
The canonical SMILES for 3-(2,3-dimethylphenyl)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea is CCOc1ccc(CN(C)C(=S)Nc2cccc(C)c2C)cc1OC.
What is the InChIKey of 3-(2,3-dimethylphenyl)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea?
The InChIKey is BQEHABTVYJJNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-6-24-18-11-10-16(12-19(18)23-5)13-22(4)20(25)21-17-9-7-8-14(2)15(17)3/h7-12H,6,13H2,1-5H3,(H,21,25).
What are the key properties of 3-(2,3-dimethylphenyl)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea?
3-(2,3-dimethylphenyl)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea has a molecular weight of 358.51 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 8680216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).