1-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea

C12H19N3O3S — CID 61340525

IUPAC1-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea
SMILESCC(N)c1cccc(NC(=O)NCCS(C)(=O)=O)c1
InChIInChI=1S/C12H19N3O3S/c1-9(13)10-4-3-5-11(8-10)15-12(16)14-6-7-19(2,17)18/h3-5,8-9H,6-7,13H2,1-2H3,(H2,14,15,16)
InChIKeyXBKOOODHKZPFNH-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.87
Rot. Bonds5

About 1-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea

1-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea (PubChem CID 61340525) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea
PubChem CID61340525
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name1-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea
SMILESCC(N)c1cccc(NC(=O)NCCS(C)(=O)=O)c1
InChIInChI=1S/C12H19N3O3S/c1-9(13)10-4-3-5-11(8-10)15-12(16)14-6-7-19(2,17)18/h3-5,8-9H,6-7,13H2,1-2H3,(H2,14,15,16)
InChIKeyXBKOOODHKZPFNH-UHFFFAOYSA-N
XLogP0.87
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea
CID 61340704
1-[3-(1-aminoethyl)phenyl]-3-propylurea
CID 43210542
methyl 3-[[3-(1-aminoethyl)phenyl]carbamoylamino]propanoate
CID 61341694
1-[3-(1-aminoethyl)phenyl]-3-(2-methoxyethyl)urea
CID 61340896
2-[[3-(1-aminoethyl)phenyl]carbamoylamino]-N-propan-2-ylacetamide
CID 61341683
1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea
CID 83147014
1-[3-(1-aminoethyl)phenyl]-3-(3-cyclopentylpropyl)urea
CID 106014699
1-[3-(1-aminoethyl)phenyl]-3-(2-morpholin-4-ylethyl)urea
CID 61339652
1-[3-(1-aminoethyl)phenyl]-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea
CID 106407545
1-[3-(1-aminoethyl)phenyl]-3-(4-methylpentan-2-yl)urea
CID 61341307
1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea
CID 61471630
1-[4-[1-(ethylamino)ethyl]phenyl]-3-(2-methylsulfonylethyl)urea
CID 61340342

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea?
The IUPAC name of 1-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea (CID 61340525) is 1-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea.
What is the SMILES notation for 1-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea?
The canonical SMILES for 1-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea is CC(N)c1cccc(NC(=O)NCCS(C)(=O)=O)c1.
What is the InChIKey of 1-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea?
The InChIKey is XBKOOODHKZPFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-9(13)10-4-3-5-11(8-10)15-12(16)14-6-7-19(2,17)18/h3-5,8-9H,6-7,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea?
1-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea has a molecular weight of 285.37 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea is sourced from PubChem (CID 61340525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).