3-(4-amino-3-methylphenyl)sulfinylpropanamide

C10H14N2O2S — CID 81182245

IUPAC3-(4-amino-3-methylphenyl)sulfinylpropanamide
SMILESCc1cc(S(=O)CCC(N)=O)ccc1N
InChIInChI=1S/C10H14N2O2S/c1-7-6-8(2-3-9(7)11)15(14)5-4-10(12)13/h2-3,6H,4-5,11H2,1H3,(H2,12,13)
InChIKeyRQDGVUKQGZVQOM-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.56
Rot. Bonds4

About 3-(4-amino-3-methylphenyl)sulfinylpropanamide

3-(4-amino-3-methylphenyl)sulfinylpropanamide (PubChem CID 81182245) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-(4-amino-3-methylphenyl)sulfinylpropanamide.

Molecular Properties

Compound Name3-(4-amino-3-methylphenyl)sulfinylpropanamide
PubChem CID81182245
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name3-(4-amino-3-methylphenyl)sulfinylpropanamide
SMILESCc1cc(S(=O)CCC(N)=O)ccc1N
InChIInChI=1S/C10H14N2O2S/c1-7-6-8(2-3-9(7)11)15(14)5-4-10(12)13/h2-3,6H,4-5,11H2,1H3,(H2,12,13)
InChIKeyRQDGVUKQGZVQOM-UHFFFAOYSA-N
XLogP0.56
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(2-phenylethylsulfinyl)aniline
CID 81182411
4-(cyclopropylmethylsulfinyl)-2-methylaniline
CID 81182244
2-(4-amino-3-methylphenyl)sulfinyl-N-methyl-N-propan-2-ylacetamide
CID 81182160
3-(2-amino-4-bromophenyl)sulfinylpropanamide
CID 81186076
3-(4-amino-3-fluorophenyl)sulfinyl-N,N-dimethylpropanamide
CID 81190997
4-amino-3-methylbenzenesulfinate
CID 57056703
4-(cyclobutylmethylsulfinyl)-2-methylaniline
CID 81182664
1-[2-(4-amino-3-methylphenyl)sulfinylethyl]imidazolidin-2-one
CID 81182331
4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline
CID 81182067
4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline
CID 81181493
4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline
CID 82935438
2-methyl-4-pentan-3-ylsulfinylaniline
CID 81181489

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methylphenyl)sulfinylpropanamide?
The IUPAC name of 3-(4-amino-3-methylphenyl)sulfinylpropanamide (CID 81182245) is 3-(4-amino-3-methylphenyl)sulfinylpropanamide.
What is the SMILES notation for 3-(4-amino-3-methylphenyl)sulfinylpropanamide?
The canonical SMILES for 3-(4-amino-3-methylphenyl)sulfinylpropanamide is Cc1cc(S(=O)CCC(N)=O)ccc1N.
What is the InChIKey of 3-(4-amino-3-methylphenyl)sulfinylpropanamide?
The InChIKey is RQDGVUKQGZVQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-7-6-8(2-3-9(7)11)15(14)5-4-10(12)13/h2-3,6H,4-5,11H2,1H3,(H2,12,13).
What are the key properties of 3-(4-amino-3-methylphenyl)sulfinylpropanamide?
3-(4-amino-3-methylphenyl)sulfinylpropanamide has a molecular weight of 226.30 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methylphenyl)sulfinylpropanamide is sourced from PubChem (CID 81182245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).