1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea

C28H34N2O2S — CID 4681952

IUPAC1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(Cc2ccc(C(C)(C)C)cc2)C(=S)Nc2ccc(C)cc2OC)cc1
InChIInChI=1S/C28H34N2O2S/c1-20-7-16-25(26(17-20)32-6)29-27(33)30(19-22-10-14-24(31-5)15-11-22)18-21-8-12-23(13-9-21)28(2,3)4/h7-17H,18-19H2,1-6H3,(H,29,33)
InChIKeyYJZZXSXBOMVXRV-UHFFFAOYSA-N
MW462.66 g/mol
LogP6.71
Rot. Bonds7

About 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea

1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 4681952) has the molecular formula C28H34N2O2S and a molecular weight of 462.66 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
PubChem CID4681952
Molecular FormulaC28H34N2O2S
Molecular Weight462.66 g/mol
Exact Mass462.23
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(Cc2ccc(C(C)(C)C)cc2)C(=S)Nc2ccc(C)cc2OC)cc1
InChIInChI=1S/C28H34N2O2S/c1-20-7-16-25(26(17-20)32-6)29-27(33)30(19-22-10-14-24(31-5)15-11-22)18-21-8-12-23(13-9-21)28(2,3)4/h7-17H,18-19H2,1-6H3,(H,29,33)
InChIKeyYJZZXSXBOMVXRV-UHFFFAOYSA-N
XLogP6.71
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4249851
3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4282784
1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4519202
N-[(4-tert-butylphenyl)methyl]-2-methoxy-4-methylaniline
CID 63451276
1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4668710
1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea
CID 4110555
1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 4061729
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 5201041
3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141340
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 1375177
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea
CID 4983571
3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 17369584

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea (CID 4681952) is 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CN(Cc2ccc(C(C)(C)C)cc2)C(=S)Nc2ccc(C)cc2OC)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is YJZZXSXBOMVXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2S/c1-20-7-16-25(26(17-20)32-6)29-27(33)30(19-22-10-14-24(31-5)15-11-22)18-21-8-12-23(13-9-21)28(2,3)4/h7-17H,18-19H2,1-6H3,(H,29,33).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 462.66 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 4681952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).