1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea

C20H26N2O2S — CID 4110555

IUPAC1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccccc2)CC(C)C)c(OC)c1
InChIInChI=1S/C20H26N2O2S/c1-15(2)13-22(14-16-8-6-5-7-9-16)20(25)21-18-11-10-17(23-3)12-19(18)24-4/h5-12,15H,13-14H2,1-4H3,(H,21,25)
InChIKeyLEADILIGZBIOBU-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.56
Rot. Bonds7

About 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea

1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea (PubChem CID 4110555) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea
PubChem CID4110555
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccccc2)CC(C)C)c(OC)c1
InChIInChI=1S/C20H26N2O2S/c1-15(2)13-22(14-16-8-6-5-7-9-16)20(25)21-18-11-10-17(23-3)12-19(18)24-4/h5-12,15H,13-14H2,1-4H3,(H,21,25)
InChIKeyLEADILIGZBIOBU-UHFFFAOYSA-N
XLogP4.56
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.56
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

3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4282784
1,1-dibenzyl-3-(2-methoxyphenyl)thiourea
CID 3583218
N'-benzyl-N-(2,4-dimethoxyphenyl)-N'-ethylpropanediamide
CID 108947379
1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4668710
1-benzyl-1-[(2,5-dimethoxyphenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40599331
1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea
CID 3325887
3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide
CID 42699861
3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4250092
N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4043329
1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4681952
1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea
CID 3380711
1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4228715

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea?
The IUPAC name of 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea (CID 4110555) is 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea?
The canonical SMILES for 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea is COc1ccc(NC(=S)N(Cc2ccccc2)CC(C)C)c(OC)c1.
What is the InChIKey of 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea?
The InChIKey is LEADILIGZBIOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-15(2)13-22(14-16-8-6-5-7-9-16)20(25)21-18-11-10-17(23-3)12-19(18)24-4/h5-12,15H,13-14H2,1-4H3,(H,21,25).
What are the key properties of 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea?
1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea has a molecular weight of 358.51 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea is sourced from PubChem (CID 4110555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).