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

C18H22N2S — CID 8681298

IUPAC3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CN(C)C(=S)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H22N2S/c1-13-5-8-16(9-6-13)12-20(4)18(21)19-17-10-7-14(2)15(3)11-17/h5-11H,12H2,1-4H3,(H,19,21)
InChIKeyOAOXRQSXEMDGCE-UHFFFAOYSA-N
MW298.46 g/mol
LogP4.44
Rot. Bonds3

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

3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea (PubChem CID 8681298) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
PubChem CID8681298
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CN(C)C(=S)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H22N2S/c1-13-5-8-16(9-6-13)12-20(4)18(21)19-17-10-7-14(2)15(3)11-17/h5-11H,12H2,1-4H3,(H,19,21)
InChIKeyOAOXRQSXEMDGCE-UHFFFAOYSA-N
XLogP4.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8682917
3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681314
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787206
3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683472
3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 19653074
1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 3787039
3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 8561944
1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 8683450
1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea
CID 2473173
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea
CID 8681227
1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 8770481

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea (CID 8681298) is 3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea is Cc1ccc(CN(C)C(=S)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea?
The InChIKey is OAOXRQSXEMDGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-13-5-8-16(9-6-13)12-20(4)18(21)19-17-10-7-14(2)15(3)11-17/h5-11H,12H2,1-4H3,(H,19,21).
What are the key properties of 3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea?
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea has a molecular weight of 298.46 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 8681298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).