3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea

C25H28N2O2S — CID 17369584

IUPAC3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)C(=S)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C25H28N2O2S/c1-18-6-5-7-19(2)24(18)26-25(30)27(16-20-8-12-22(28-3)13-9-20)17-21-10-14-23(29-4)15-11-21/h5-15H,16-17H2,1-4H3,(H,26,30)
InChIKeyJGNBIZHDMHZDST-UHFFFAOYSA-N
MW420.58 g/mol
LogP5.72
Rot. Bonds7

About 3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea

3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea (PubChem CID 17369584) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
PubChem CID17369584
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)C(=S)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C25H28N2O2S/c1-18-6-5-7-19(2)24(18)26-25(30)27(16-20-8-12-22(28-3)13-9-20)17-21-10-14-23(29-4)15-11-21/h5-15H,16-17H2,1-4H3,(H,26,30)
InChIKeyJGNBIZHDMHZDST-UHFFFAOYSA-N
XLogP5.72
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.72
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-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 5067583
3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356
1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 17385327
1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4169463
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea
CID 4983571
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4687198
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 3483225
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 5201041
3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-propylthiourea
CID 9217139
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4173822
1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea (CID 17369584) is 3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CN(Cc2ccc(OC)cc2)C(=S)Nc2c(C)cccc2C)cc1.
What is the InChIKey of 3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is JGNBIZHDMHZDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-18-6-5-7-19(2)24(18)26-25(30)27(16-20-8-12-22(28-3)13-9-20)17-21-10-14-23(29-4)15-11-21/h5-15H,16-17H2,1-4H3,(H,26,30).
What are the key properties of 3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea?
3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 420.58 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 17369584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).