2-(4-amino-2-methylphenyl)sulfinyl-N-(ethylcarbamoyl)propanamide

C13H19N3O3S — CID 81193311

IUPAC2-(4-amino-2-methylphenyl)sulfinyl-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)S(=O)c1ccc(N)cc1C
InChIInChI=1S/C13H19N3O3S/c1-4-15-13(18)16-12(17)9(3)20(19)11-6-5-10(14)7-8(11)2/h5-7,9H,4,14H2,1-3H3,(H2,15,16,17,18)
InChIKeyXRBSWAQCXCJMAW-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.92
Rot. Bonds4

About 2-(4-amino-2-methylphenyl)sulfinyl-N-(ethylcarbamoyl)propanamide

2-(4-amino-2-methylphenyl)sulfinyl-N-(ethylcarbamoyl)propanamide (PubChem CID 81193311) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(4-amino-2-methylphenyl)sulfinyl-N-(ethylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-(4-amino-2-methylphenyl)sulfinyl-N-(ethylcarbamoyl)propanamide
PubChem CID81193311
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-(4-amino-2-methylphenyl)sulfinyl-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)S(=O)c1ccc(N)cc1C
InChIInChI=1S/C13H19N3O3S/c1-4-15-13(18)16-12(17)9(3)20(19)11-6-5-10(14)7-8(11)2/h5-7,9H,4,14H2,1-3H3,(H2,15,16,17,18)
InChIKeyXRBSWAQCXCJMAW-UHFFFAOYSA-N
XLogP0.92
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-3-methylphenyl)sulfinyl-N-(ethylcarbamoyl)propanamide
CID 81182077
2-(2-aminophenyl)sulfinyl-N-(ethylcarbamoyl)propanamide
CID 61366710
2-(2-amino-5-fluorophenyl)sulfinyl-N-(ethylcarbamoyl)propanamide
CID 81183756
2-(5-amino-2-methylphenoxy)-N-(ethylcarbamoyl)propanamide
CID 43520156
2-(4-amino-2-methylphenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one
CID 81191900
2-(4-amino-2-chlorophenyl)sulfinyl-N-(2-methylpropyl)propanamide
CID 81181954
2-(5-amino-2-methylphenyl)sulfinyl-N-cyclohexylpropanamide
CID 81192665
2-(5-amino-2-chlorophenyl)sulfinyl-N-pentylpropanamide
CID 81201509
2-(4-amino-2-fluorophenyl)sulfinyl-N-pentan-2-ylpropanamide
CID 81192671
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 60625551
3-methyl-4-(1-phenylethylsulfinyl)aniline
CID 81192599
2-(4-amino-2-methylphenyl)sulfinyl-N-(2-methylbutan-2-yl)acetamide
CID 81192225

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-methylphenyl)sulfinyl-N-(ethylcarbamoyl)propanamide?
The IUPAC name of 2-(4-amino-2-methylphenyl)sulfinyl-N-(ethylcarbamoyl)propanamide (CID 81193311) is 2-(4-amino-2-methylphenyl)sulfinyl-N-(ethylcarbamoyl)propanamide.
What is the SMILES notation for 2-(4-amino-2-methylphenyl)sulfinyl-N-(ethylcarbamoyl)propanamide?
The canonical SMILES for 2-(4-amino-2-methylphenyl)sulfinyl-N-(ethylcarbamoyl)propanamide is CCNC(=O)NC(=O)C(C)S(=O)c1ccc(N)cc1C.
What is the InChIKey of 2-(4-amino-2-methylphenyl)sulfinyl-N-(ethylcarbamoyl)propanamide?
The InChIKey is XRBSWAQCXCJMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-4-15-13(18)16-12(17)9(3)20(19)11-6-5-10(14)7-8(11)2/h5-7,9H,4,14H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 2-(4-amino-2-methylphenyl)sulfinyl-N-(ethylcarbamoyl)propanamide?
2-(4-amino-2-methylphenyl)sulfinyl-N-(ethylcarbamoyl)propanamide has a molecular weight of 297.38 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-methylphenyl)sulfinyl-N-(ethylcarbamoyl)propanamide is sourced from PubChem (CID 81193311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).