3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea

C19H24N2O2S — CID 9054007

IUPAC3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea
SMILESCOc1cc(C)c(CN(C)C(=S)NCc2ccccc2)cc1OC
InChIInChI=1S/C19H24N2O2S/c1-14-10-17(22-3)18(23-4)11-16(14)13-21(2)19(24)20-12-15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3,(H,20,24)
InChIKeyZTPDQSULMUMINV-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.52
Rot. Bonds6

About 3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea

3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea (PubChem CID 9054007) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea
PubChem CID9054007
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea
SMILESCOc1cc(C)c(CN(C)C(=S)NCc2ccccc2)cc1OC
InChIInChI=1S/C19H24N2O2S/c1-14-10-17(22-3)18(23-4)11-16(14)13-21(2)19(24)20-12-15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3,(H,20,24)
InChIKeyZTPDQSULMUMINV-UHFFFAOYSA-N
XLogP3.52
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.52
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

1,3-dibenzyl-1-methylthiourea
CID 3811555
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-(2-morpholin-4-ylethyl)thiourea
CID 9054017
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9054038
3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea
CID 8785714
1-[(2-bromophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea
CID 8768682
3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine
CID 111368033
3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)thiourea
CID 1169929
5-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]furan-2-carboxylic acid
CID 120690586
2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(3-phenylpropyl)acetamide
CID 8680286
3-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]benzoic acid
CID 120690589
N-benzyl-4,5-dimethoxy-2-methylaniline
CID 43230212
1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-propylthiourea
CID 9097975

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea?
The IUPAC name of 3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea (CID 9054007) is 3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea?
The canonical SMILES for 3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea is COc1cc(C)c(CN(C)C(=S)NCc2ccccc2)cc1OC.
What is the InChIKey of 3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea?
The InChIKey is ZTPDQSULMUMINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-14-10-17(22-3)18(23-4)11-16(14)13-21(2)19(24)20-12-15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3,(H,20,24).
What are the key properties of 3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea?
3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea has a molecular weight of 344.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 9054007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).