3-(3,4-dimethylphenyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea

C18H22N2OS — CID 2548649

IUPAC3-(3,4-dimethylphenyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
SMILESCOc1cccc(CN(C)C(=S)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H22N2OS/c1-13-8-9-16(10-14(13)2)19-18(22)20(3)12-15-6-5-7-17(11-15)21-4/h5-11H,12H2,1-4H3,(H,19,22)
InChIKeyXNVPOMCXQALTFU-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.14
Rot. Bonds4

About 3-(3,4-dimethylphenyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea

3-(3,4-dimethylphenyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea (PubChem CID 2548649) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
PubChem CID2548649
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name3-(3,4-dimethylphenyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
SMILESCOc1cccc(CN(C)C(=S)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H22N2OS/c1-13-8-9-16(10-14(13)2)19-18(22)20(3)12-15-6-5-7-17(11-15)21-4/h5-11H,12H2,1-4H3,(H,19,22)
InChIKeyXNVPOMCXQALTFU-UHFFFAOYSA-N
XLogP4.14
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxybenzyl)-N'-phenylthiourea
CID 773303
1-Benzyl-3-(3-methoxyphenyl)thiourea
CID 698354
1-(2-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751683
1-(3-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751698
1-Benzyl-3-(2-methoxyphenyl)thiourea
CID 797063
1-(4-Methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 971336
5-(2-methoxyphenyl)-3-phenyl-1H-imidazole-2-thione
CID 5019385
(3,4-Dimethyl-phenyl)-(4-methoxy-benzyl)-amine
CID 775241
1-(2-methoxyphenyl)-4-phenyl-1,3-dihydro-2H-imidazole-2-thione
CID 866327
N-[4-(benzyloxy)phenyl]-N'-methylthiourea
CID 970921
N-(4-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 1448240
1-[(3-Methoxyphenyl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 2444076

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea (CID 2548649) is 3-(3,4-dimethylphenyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea is COc1cccc(CN(C)C(=S)Nc2ccc(C)c(C)c2)c1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea?
The InChIKey is XNVPOMCXQALTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-13-8-9-16(10-14(13)2)19-18(22)20(3)12-15-6-5-7-17(11-15)21-4/h5-11H,12H2,1-4H3,(H,19,22).
What are the key properties of 3-(3,4-dimethylphenyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea?
3-(3,4-dimethylphenyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea has a molecular weight of 314.45 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 2548649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).