1-(3,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)urea

C16H18N2O3S — CID 970129

IUPAC1-(3,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccccc2SC)cc1OC
InChIInChI=1S/C16H18N2O3S/c1-20-13-9-8-11(10-14(13)21-2)17-16(19)18-12-6-4-5-7-15(12)22-3/h4-10H,1-3H3,(H2,17,18,19)
InChIKeyKHEJQROWXFSDBA-UHFFFAOYSA-N
MW318.40 g/mol
LogP4.07
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)urea

1-(3,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)urea (PubChem CID 970129) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)urea
PubChem CID970129
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccccc2SC)cc1OC
InChIInChI=1S/C16H18N2O3S/c1-20-13-9-8-11(10-14(13)21-2)17-16(19)18-12-6-4-5-7-15(12)22-3/h4-10H,1-3H3,(H2,17,18,19)
InChIKeyKHEJQROWXFSDBA-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

N-(4-ethoxyphenyl)-N'-[2-(methylthio)phenyl]urea
CID 972027
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(phenylsulfanyl)acetamide
CID 2121892
1-(3,4-Dimethoxyphenyl)-3-(thiophen-2-yl)urea
CID 3242733
N-(3,4-diethoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 4202214
1-(3,4-Dimethoxyphenyl)-3-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-YL)urea
CID 5307723
N-(3,4,5-Trimethoxyphenyl)-3,4-dihydro-2H-1,4-benzothiazine-4-carboxamide
CID 16020782
1-(2-Methoxyethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea
CID 56823067
2-[(2-aminophenyl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 3933322
N-(3,4-Dimethoxy-phenyl)-2-[(4-methoxy-phenylcarbamoyl)-methanesulfinyl]-acetamide
CID 654543
2-(2-Amino-phenylsulfanyl)-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetamide
CID 859486
1-(3-Methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)urea (CID 970129) is 1-(3,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)urea is COc1ccc(NC(=O)Nc2ccccc2SC)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)urea?
The InChIKey is KHEJQROWXFSDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-20-13-9-8-11(10-14(13)21-2)17-16(19)18-12-6-4-5-7-15(12)22-3/h4-10H,1-3H3,(H2,17,18,19).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)urea?
1-(3,4-dimethoxyphenyl)-3-(2-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-(2-methylsulfanylphenyl)urea is sourced from PubChem (CID 970129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).