1-[3-(1-methoxyethyl)phenyl]-3-[(4-methylsulfinylphenyl)methyl]urea

C18H22N2O3S — CID 71860771

IUPAC1-[3-(1-methoxyethyl)phenyl]-3-[(4-methylsulfinylphenyl)methyl]urea
SMILESCOC(C)c1cccc(NC(=O)NCc2ccc(S(C)=O)cc2)c1
InChIInChI=1S/C18H22N2O3S/c1-13(23-2)15-5-4-6-16(11-15)20-18(21)19-12-14-7-9-17(10-8-14)24(3)22/h4-11,13H,12H2,1-3H3,(H2,19,20,21)
InChIKeyIIFINLJANCKWOP-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.45
Rot. Bonds6

About 1-[3-(1-methoxyethyl)phenyl]-3-[(4-methylsulfinylphenyl)methyl]urea

1-[3-(1-methoxyethyl)phenyl]-3-[(4-methylsulfinylphenyl)methyl]urea (PubChem CID 71860771) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[3-(1-methoxyethyl)phenyl]-3-[(4-methylsulfinylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(1-methoxyethyl)phenyl]-3-[(4-methylsulfinylphenyl)methyl]urea
PubChem CID71860771
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name1-[3-(1-methoxyethyl)phenyl]-3-[(4-methylsulfinylphenyl)methyl]urea
SMILESCOC(C)c1cccc(NC(=O)NCc2ccc(S(C)=O)cc2)c1
InChIInChI=1S/C18H22N2O3S/c1-13(23-2)15-5-4-6-16(11-15)20-18(21)19-12-14-7-9-17(10-8-14)24(3)22/h4-11,13H,12H2,1-3H3,(H2,19,20,21)
InChIKeyIIFINLJANCKWOP-UHFFFAOYSA-N
XLogP3.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1-hydroxycycloheptyl)methyl]-3-[3-(1-methoxyethyl)phenyl]urea
CID 111431597
1-[3-(1-hydroxyethyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 61346080
1-(4-hydroxy-2-methylpentyl)-3-[3-(1-methoxyethyl)phenyl]urea
CID 111453401
1-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-[3-(1-methoxyethyl)phenyl]urea
CID 71914833
1-[3-(1-methoxyethyl)phenyl]-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea
CID 102559364
1-[(4-methoxyphenyl)methyl]-3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]urea
CID 1243878
N'-[3-[(1S)-1-methoxyethyl]phenyl]-N-[(6-methyl-3-pyridinyl)methyl]oxamide
CID 95315395
1-[1-(hydroxymethyl)cyclopentyl]-3-[3-(1-methoxyethyl)phenyl]urea
CID 111926256
1-[3-(1-hydroxyethyl)phenyl]-3-(thiophen-3-ylmethyl)urea
CID 55173709
(2S)-2-amino-N-[3-(1-methoxyethyl)phenyl]-3-phenylpropanamide
CID 119314874
1-(3-fluorophenyl)-3-[[4-[(1R)-1-hydroxyethyl]phenyl]methyl]urea
CID 94801333
1-[3-(1-hydroxyethyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 61346078

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methoxyethyl)phenyl]-3-[(4-methylsulfinylphenyl)methyl]urea?
The IUPAC name of 1-[3-(1-methoxyethyl)phenyl]-3-[(4-methylsulfinylphenyl)methyl]urea (CID 71860771) is 1-[3-(1-methoxyethyl)phenyl]-3-[(4-methylsulfinylphenyl)methyl]urea.
What is the SMILES notation for 1-[3-(1-methoxyethyl)phenyl]-3-[(4-methylsulfinylphenyl)methyl]urea?
The canonical SMILES for 1-[3-(1-methoxyethyl)phenyl]-3-[(4-methylsulfinylphenyl)methyl]urea is COC(C)c1cccc(NC(=O)NCc2ccc(S(C)=O)cc2)c1.
What is the InChIKey of 1-[3-(1-methoxyethyl)phenyl]-3-[(4-methylsulfinylphenyl)methyl]urea?
The InChIKey is IIFINLJANCKWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13(23-2)15-5-4-6-16(11-15)20-18(21)19-12-14-7-9-17(10-8-14)24(3)22/h4-11,13H,12H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[3-(1-methoxyethyl)phenyl]-3-[(4-methylsulfinylphenyl)methyl]urea?
1-[3-(1-methoxyethyl)phenyl]-3-[(4-methylsulfinylphenyl)methyl]urea has a molecular weight of 346.45 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methoxyethyl)phenyl]-3-[(4-methylsulfinylphenyl)methyl]urea is sourced from PubChem (CID 71860771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).