3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea

C20H24N2O2S — CID 8682661

IUPAC3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea
SMILESC=CCOc1ccc(CN(C)C(=S)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/C20H24N2O2S/c1-4-14-24-19-10-6-16(7-11-19)15-22(3)20(25)21-17-8-12-18(13-9-17)23-5-2/h4,6-13H,1,5,14-15H2,2-3H3,(H,21,25)
InChIKeyMLKAFRQZPTVTSQ-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.48
Rot. Bonds8

About 3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea

3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea (PubChem CID 8682661) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea
PubChem CID8682661
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea
SMILESC=CCOc1ccc(CN(C)C(=S)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/C20H24N2O2S/c1-4-14-24-19-10-6-16(7-11-19)15-22(3)20(25)21-17-8-12-18(13-9-17)23-5-2/h4,6-13H,1,5,14-15H2,2-3H3,(H,21,25)
InChIKeyMLKAFRQZPTVTSQ-UHFFFAOYSA-N
XLogP4.48
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea
CID 8680251
3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683458
1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea
CID 4666510
1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea
CID 8680260
2-ethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
CID 60636038
3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea
CID 8680660
(E)-3-(4-acetamidophenyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]prop-2-enamide
CID 35687554
2-(4-acetamidophenyl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 27823052
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea
CID 4983571
3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea
CID 8627705
3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681314
2-[methyl-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetyl]amino]-N-(4-methylphenyl)acetamide
CID 9167533

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea?
The IUPAC name of 3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea (CID 8682661) is 3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea is C=CCOc1ccc(CN(C)C(=S)Nc2ccc(OCC)cc2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea?
The InChIKey is MLKAFRQZPTVTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-4-14-24-19-10-6-16(7-11-19)15-22(3)20(25)21-17-8-12-18(13-9-17)23-5-2/h4,6-13H,1,5,14-15H2,2-3H3,(H,21,25).
What are the key properties of 3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea?
3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea has a molecular weight of 356.49 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea is sourced from PubChem (CID 8682661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).