1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea

C13H20N2O3S — CID 110775350

IUPAC1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea
SMILESCCS(=O)(=O)c1ccc(CNC(=O)NC(C)C)cc1
InChIInChI=1S/C13H20N2O3S/c1-4-19(17,18)12-7-5-11(6-8-12)9-14-13(16)15-10(2)3/h5-8,10H,4,9H2,1-3H3,(H2,14,15,16)
InChIKeyDBHMTGAJQZNWQR-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.69
Rot. Bonds5

About 1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea

1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea (PubChem CID 110775350) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea
PubChem CID110775350
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea
SMILESCCS(=O)(=O)c1ccc(CNC(=O)NC(C)C)cc1
InChIInChI=1S/C13H20N2O3S/c1-4-19(17,18)12-7-5-11(6-8-12)9-14-13(16)15-10(2)3/h5-8,10H,4,9H2,1-3H3,(H2,14,15,16)
InChIKeyDBHMTGAJQZNWQR-UHFFFAOYSA-N
XLogP1.69
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea
CID 115192674
1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea
CID 110775349
1-[(4-ethylsulfonylphenyl)methylamino]ethanol
CID 175910689
N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride
CID 115194677
N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide
CID 115175667
N-ethyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9207204
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
1-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 47216205
N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 47116390
2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 3655603
(2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 939163
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide
CID 174934667

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea (CID 110775350) is 1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea is CCS(=O)(=O)c1ccc(CNC(=O)NC(C)C)cc1.
What is the InChIKey of 1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea?
The InChIKey is DBHMTGAJQZNWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-19(17,18)12-7-5-11(6-8-12)9-14-13(16)15-10(2)3/h5-8,10H,4,9H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea?
1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea has a molecular weight of 284.38 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 110775350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).