1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-propylthiourea

C18H22N2O2S — CID 18289208

IUPAC1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-propylthiourea
SMILESCCCNC(=S)N(Cc1ccccc1O)c1ccc(OC)cc1
InChIInChI=1S/C18H22N2O2S/c1-3-12-19-18(23)20(13-14-6-4-5-7-17(14)21)15-8-10-16(22-2)11-9-15/h4-11,21H,3,12-13H2,1-2H3,(H,19,23)
InChIKeyVLZDLAYIYQFDHS-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.69
Rot. Bonds6

About 1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-propylthiourea

1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-propylthiourea (PubChem CID 18289208) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-propylthiourea.

Molecular Properties

Compound Name1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-propylthiourea
PubChem CID18289208
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-propylthiourea
SMILESCCCNC(=S)N(Cc1ccccc1O)c1ccc(OC)cc1
InChIInChI=1S/C18H22N2O2S/c1-3-12-19-18(23)20(13-14-6-4-5-7-17(14)21)15-8-10-16(22-2)11-9-15/h4-11,21H,3,12-13H2,1-2H3,(H,19,23)
InChIKeyVLZDLAYIYQFDHS-UHFFFAOYSA-N
XLogP3.69
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethylphenyl)-1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)thiourea
CID 8679563
1-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8679485
1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea
CID 113218431
2-(N-benzyl-4-methoxyanilino)-N-propylacetamide
CID 18166490
1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propylthiourea
CID 7944898
2-[[2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-methylamino]-N-propylacetamide
CID 8790102
1,1-diphenyl-3-propylthiourea
CID 59644427
1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea
CID 115570910
1-(3-aminopropyl)-1-(4-methoxyphenyl)-3-propylurea
CID 43136229
2-[(4-methoxyphenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-propylpropanamide
CID 132657554
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111794004
1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 17385327

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-propylthiourea?
The IUPAC name of 1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-propylthiourea (CID 18289208) is 1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-propylthiourea.
What is the SMILES notation for 1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-propylthiourea?
The canonical SMILES for 1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-propylthiourea is CCCNC(=S)N(Cc1ccccc1O)c1ccc(OC)cc1.
What is the InChIKey of 1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-propylthiourea?
The InChIKey is VLZDLAYIYQFDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-3-12-19-18(23)20(13-14-6-4-5-7-17(14)21)15-8-10-16(22-2)11-9-15/h4-11,21H,3,12-13H2,1-2H3,(H,19,23).
What are the key properties of 1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-propylthiourea?
1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-propylthiourea has a molecular weight of 330.45 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-propylthiourea is sourced from PubChem (CID 18289208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).