3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea

C11H17N3O3S — CID 79863865

IUPAC3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea
SMILESCN(CCS(C)(=O)=O)C(=O)Nc1cccc(N)c1
InChIInChI=1S/C11H17N3O3S/c1-14(6-7-18(2,16)17)11(15)13-10-5-3-4-9(12)8-10/h3-5,8H,6-7,12H2,1-2H3,(H,13,15)
InChIKeyNCMDIZBQIDKBJM-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.78
Rot. Bonds4

About 3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea

3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea (PubChem CID 79863865) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea.

Molecular Properties

Compound Name3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea
PubChem CID79863865
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea
SMILESCN(CCS(C)(=O)=O)C(=O)Nc1cccc(N)c1
InChIInChI=1S/C11H17N3O3S/c1-14(6-7-18(2,16)17)11(15)13-10-5-3-4-9(12)8-10/h3-5,8H,6-7,12H2,1-2H3,(H,13,15)
InChIKeyNCMDIZBQIDKBJM-UHFFFAOYSA-N
XLogP0.78
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-aminophenyl)-1-[2-(dimethylamino)ethyl]-1-methylurea
CID 63701302
3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea
CID 78924912
2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
CID 107796357
N-(3-aminophenyl)-3-(2-methylsulfonylethylsulfonyl)propanamide
CID 63658124
3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea
CID 54990972
N-(3-aminophenyl)-2-propylsulfonylacetamide
CID 43444789
3-(3-aminophenyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea
CID 43526496
1-cyclopropyl-3-(3-fluorophenyl)-1-(2-methylsulfonylethyl)urea
CID 71844408
1-(2-aminoethyl)-1-methyl-3-(3-methylphenyl)urea
CID 61350070
3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea
CID 54986825
1-[(3-aminophenyl)methyl]-1-methyl-3-(4-methylphenyl)urea
CID 43457897
3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 82224717

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea?
The IUPAC name of 3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea (CID 79863865) is 3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea.
What is the SMILES notation for 3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea?
The canonical SMILES for 3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea is CN(CCS(C)(=O)=O)C(=O)Nc1cccc(N)c1.
What is the InChIKey of 3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea?
The InChIKey is NCMDIZBQIDKBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-14(6-7-18(2,16)17)11(15)13-10-5-3-4-9(12)8-10/h3-5,8H,6-7,12H2,1-2H3,(H,13,15).
What are the key properties of 3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea?
3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea has a molecular weight of 271.34 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea is sourced from PubChem (CID 79863865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).