1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea

C16H18N2O3S — CID 23764462

IUPAC1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(SC)cc2)cc1OC
InChIInChI=1S/C16H18N2O3S/c1-20-14-9-6-12(10-15(14)21-2)18-16(19)17-11-4-7-13(22-3)8-5-11/h4-10H,1-3H3,(H2,17,18,19)
InChIKeyJRJOZJHTKHLTJS-UHFFFAOYSA-N
MW318.40 g/mol
LogP4.07
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea

1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea (PubChem CID 23764462) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea
PubChem CID23764462
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(SC)cc2)cc1OC
InChIInChI=1S/C16H18N2O3S/c1-20-14-9-6-12(10-15(14)21-2)18-16(19)17-11-4-7-13(22-3)8-5-11/h4-10H,1-3H3,(H2,17,18,19)
InChIKeyJRJOZJHTKHLTJS-UHFFFAOYSA-N
XLogP4.07
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate
CID 108866232
1-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)urea
CID 108866246
1-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4995213
1-(3,4-dimethoxyphenyl)-3-(3-fluoro-4-methylphenyl)urea
CID 971209
N-(3,4-dimethoxyphenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
CID 9199146
1-[6-(2-methoxyphenoxy)-3-pyridinyl]-3-(4-methylsulfanylphenyl)urea
CID 42878494
(3,4-dimethoxyphenyl)urea
CID 21197430
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
1-(3,4-dimethoxyphenyl)-3-prop-2-enylurea
CID 17277594
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(3,4-dimethoxyphenyl)urea
CID 110866492
(E)-3-[4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl]-N-hydroxyprop-2-enamide
CID 11068279
N'-(3,4-dimethoxyphenyl)-N-phenyloxamide
CID 44999686

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea (CID 23764462) is 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea is COc1ccc(NC(=O)Nc2ccc(SC)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea?
The InChIKey is JRJOZJHTKHLTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-20-14-9-6-12(10-15(14)21-2)18-16(19)17-11-4-7-13(22-3)8-5-11/h4-10H,1-3H3,(H2,17,18,19).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea?
1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea has a molecular weight of 318.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 23764462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).