3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)thiourea

C24H26N2O2S — CID 1169929

IUPAC3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)thiourea
SMILESCOc1ccc(CN(C(=S)NCc2ccccc2)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C24H26N2O2S/c1-18-9-12-21(13-10-18)26(24(29)25-16-19-7-5-4-6-8-19)17-20-11-14-22(27-2)23(15-20)28-3/h4-15H,16-17H2,1-3H3,(H,25,29)
InChIKeyLGCAWQCLYIJPTM-UHFFFAOYSA-N
MW406.55 g/mol
LogP5.09
Rot. Bonds7

About 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)thiourea

3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)thiourea (PubChem CID 1169929) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)thiourea
PubChem CID1169929
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Name3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)thiourea
SMILESCOc1ccc(CN(C(=S)NCc2ccccc2)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C24H26N2O2S/c1-18-9-12-21(13-10-18)26(24(29)25-16-19-7-5-4-6-8-19)17-20-11-14-22(27-2)23(15-20)28-3/h4-15H,16-17H2,1-3H3,(H,25,29)
InChIKeyLGCAWQCLYIJPTM-UHFFFAOYSA-N
XLogP5.09
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.09
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

1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 8669526
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108984830
3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea
CID 9054007
N-[(3,4-dimethoxyphenyl)methyl]-N-phenylcarbamoyl chloride
CID 24836611
N-benzyl-N-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7598419
3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-[(4-methylphenyl)methyl]propanamide
CID 113122053
1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea
CID 129012475
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
N-[(3,4-dimethoxyphenyl)methyl]-N'-ethyl-N'-phenyloxamide
CID 108985887
3-(N-acetyl-3,4-dimethoxyanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 113130206
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 43907685
4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid
CID 3335152

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)thiourea?
The IUPAC name of 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)thiourea (CID 1169929) is 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)thiourea.
What is the SMILES notation for 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)thiourea?
The canonical SMILES for 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)thiourea is COc1ccc(CN(C(=S)NCc2ccccc2)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)thiourea?
The InChIKey is LGCAWQCLYIJPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-18-9-12-21(13-10-18)26(24(29)25-16-19-7-5-4-6-8-19)17-20-11-14-22(27-2)23(15-20)28-3/h4-15H,16-17H2,1-3H3,(H,25,29).
What are the key properties of 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)thiourea?
3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)thiourea has a molecular weight of 406.55 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)thiourea is sourced from PubChem (CID 1169929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).