1-(4-aminophenyl)-3-(1-methylsulfinylpropan-2-yl)urea

C11H17N3O2S — CID 113486517

IUPAC1-(4-aminophenyl)-3-(1-methylsulfinylpropan-2-yl)urea
SMILESCC(CS(C)=O)NC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C11H17N3O2S/c1-8(7-17(2)16)13-11(15)14-10-5-3-9(12)4-6-10/h3-6,8H,7,12H2,1-2H3,(H2,13,14,15)
InChIKeyCXIXCKWCYIIUHE-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.16
Rot. Bonds4

About 1-(4-aminophenyl)-3-(1-methylsulfinylpropan-2-yl)urea

1-(4-aminophenyl)-3-(1-methylsulfinylpropan-2-yl)urea (PubChem CID 113486517) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(1-methylsulfinylpropan-2-yl)urea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(1-methylsulfinylpropan-2-yl)urea
PubChem CID113486517
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name1-(4-aminophenyl)-3-(1-methylsulfinylpropan-2-yl)urea
SMILESCC(CS(C)=O)NC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C11H17N3O2S/c1-8(7-17(2)16)13-11(15)14-10-5-3-9(12)4-6-10/h3-6,8H,7,12H2,1-2H3,(H2,13,14,15)
InChIKeyCXIXCKWCYIIUHE-UHFFFAOYSA-N
XLogP1.16
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3,5-dimethylphenyl)-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99836334
2-[(4-aminophenyl)carbamoylamino]propanamide
CID 43545745
1-(4-aminophenyl)-3-(3-ethylpentan-2-yl)urea
CID 63836426
2-[(4-aminophenyl)carbamoylamino]-N,N-dimethylpropanamide
CID 54955307
1-(1-hydroxypropan-2-yl)-3-(4-methylsulfinylphenyl)urea
CID 111617573
1-(5-fluoro-2-pyridinyl)-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99599475
3-(1-methylsulfinylpropan-2-ylcarbamoylamino)pyridine-2-carboxylic acid
CID 113486653
N-(4-aminophenyl)-2-bromopropanamide
CID 57300084
(2R)-N-(4-aminophenyl)-2-fluoropropanamide
CID 131168097
1-(1-aminopropan-2-yl)-3-phenylurea
CID 23364218
N-(4-aminophenyl)-2-(3-methylbutan-2-ylsulfinyl)acetamide
CID 107753657
N-(4-aminophenyl)-4-methylsulfinylbutanamide
CID 61288283

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(1-methylsulfinylpropan-2-yl)urea?
The IUPAC name of 1-(4-aminophenyl)-3-(1-methylsulfinylpropan-2-yl)urea (CID 113486517) is 1-(4-aminophenyl)-3-(1-methylsulfinylpropan-2-yl)urea.
What is the SMILES notation for 1-(4-aminophenyl)-3-(1-methylsulfinylpropan-2-yl)urea?
The canonical SMILES for 1-(4-aminophenyl)-3-(1-methylsulfinylpropan-2-yl)urea is CC(CS(C)=O)NC(=O)Nc1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(1-methylsulfinylpropan-2-yl)urea?
The InChIKey is CXIXCKWCYIIUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-8(7-17(2)16)13-11(15)14-10-5-3-9(12)4-6-10/h3-6,8H,7,12H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-(4-aminophenyl)-3-(1-methylsulfinylpropan-2-yl)urea?
1-(4-aminophenyl)-3-(1-methylsulfinylpropan-2-yl)urea has a molecular weight of 255.34 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(1-methylsulfinylpropan-2-yl)urea is sourced from PubChem (CID 113486517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).