1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea

C12H19N3O3S — CID 61340704

IUPAC1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea
SMILESCC(N)c1ccc(NC(=O)NCCS(C)(=O)=O)cc1
InChIInChI=1S/C12H19N3O3S/c1-9(13)10-3-5-11(6-4-10)15-12(16)14-7-8-19(2,17)18/h3-6,9H,7-8,13H2,1-2H3,(H2,14,15,16)
InChIKeyCROSZUYAQPXDPP-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.87
Rot. Bonds5

About 1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea

1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea (PubChem CID 61340704) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea
PubChem CID61340704
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea
SMILESCC(N)c1ccc(NC(=O)NCCS(C)(=O)=O)cc1
InChIInChI=1S/C12H19N3O3S/c1-9(13)10-3-5-11(6-4-10)15-12(16)14-7-8-19(2,17)18/h3-6,9H,7-8,13H2,1-2H3,(H2,14,15,16)
InChIKeyCROSZUYAQPXDPP-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-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea
CID 61340525
1-[4-[1-(ethylamino)ethyl]phenyl]-3-(2-methylsulfonylethyl)urea
CID 61340342
1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea
CID 79558826
4-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206132
1-[4-(1-hydroxyethyl)phenyl]-3-(2-sulfamoylethyl)urea
CID 61342170
1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea
CID 113480473
1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea
CID 63963555
1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62993591
1-[4-(1-aminoethyl)phenyl]-3-(2-cyclopentylethyl)urea
CID 61341143
2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-N-propylacetamide
CID 61340044
1-[4-(1-aminoethyl)phenyl]-3-propan-2-ylurea
CID 43208686
1-[4-(1-aminoethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea
CID 61340890

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea?
The IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea (CID 61340704) is 1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea.
What is the SMILES notation for 1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea?
The canonical SMILES for 1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea is CC(N)c1ccc(NC(=O)NCCS(C)(=O)=O)cc1.
What is the InChIKey of 1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea?
The InChIKey is CROSZUYAQPXDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-9(13)10-3-5-11(6-4-10)15-12(16)14-7-8-19(2,17)18/h3-6,9H,7-8,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea?
1-[4-(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-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea is sourced from PubChem (CID 61340704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).