2-(2-amino-3-methylphenyl)sulfanylbutanamide

C11H16N2OS — CID 79146669

IUPAC2-(2-amino-3-methylphenyl)sulfanylbutanamide
SMILESCCC(Sc1cccc(C)c1N)C(N)=O
InChIInChI=1S/C11H16N2OS/c1-3-8(11(13)14)15-9-6-4-5-7(2)10(9)12/h4-6,8H,3,12H2,1-2H3,(H2,13,14)
InChIKeyDVMFBAPWLDXIJX-UHFFFAOYSA-N
MW224.33 g/mol
LogP1.93
Rot. Bonds4

About 2-(2-amino-3-methylphenyl)sulfanylbutanamide

2-(2-amino-3-methylphenyl)sulfanylbutanamide (PubChem CID 79146669) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 2-(2-amino-3-methylphenyl)sulfanylbutanamide.

Molecular Properties

Compound Name2-(2-amino-3-methylphenyl)sulfanylbutanamide
PubChem CID79146669
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name2-(2-amino-3-methylphenyl)sulfanylbutanamide
SMILESCCC(Sc1cccc(C)c1N)C(N)=O
InChIInChI=1S/C11H16N2OS/c1-3-8(11(13)14)15-9-6-4-5-7(2)10(9)12/h4-6,8H,3,12H2,1-2H3,(H2,13,14)
InChIKeyDVMFBAPWLDXIJX-UHFFFAOYSA-N
XLogP1.93
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.93
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-(2-amino-3-methylphenyl)sulfanylpropanamide
CID 79147499
3-(2-methylphenyl)sulfanylpentan-2-one
CID 165440104
(2R)-2-(4-chlorophenyl)sulfanylbutanamide
CID 38010728
2-pyridin-2-ylsulfanylbutanamide
CID 21127936
2-(2,4-difluorophenyl)sulfanylbutanamide
CID 62899928
2-(2-amino-3-methylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 79147156
2-(2-amino-3-methylphenyl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 79147428
ethyl 2-(2-methylphenyl)sulfanylpentanoate
CID 79004796
methyl 2-[(2-amino-3-methylphenyl)sulfanylmethyl]benzoate
CID 82975620
3-[2-(2-amino-3-methylphenyl)sulfanylethylsulfonyl]propanamide
CID 79146563
tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate
CID 79147155
2-[(1-amino-1-oxobutan-2-yl)disulfanyl]butanamide
CID 87477229

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-methylphenyl)sulfanylbutanamide?
The IUPAC name of 2-(2-amino-3-methylphenyl)sulfanylbutanamide (CID 79146669) is 2-(2-amino-3-methylphenyl)sulfanylbutanamide.
What is the SMILES notation for 2-(2-amino-3-methylphenyl)sulfanylbutanamide?
The canonical SMILES for 2-(2-amino-3-methylphenyl)sulfanylbutanamide is CCC(Sc1cccc(C)c1N)C(N)=O.
What is the InChIKey of 2-(2-amino-3-methylphenyl)sulfanylbutanamide?
The InChIKey is DVMFBAPWLDXIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-3-8(11(13)14)15-9-6-4-5-7(2)10(9)12/h4-6,8H,3,12H2,1-2H3,(H2,13,14).
What are the key properties of 2-(2-amino-3-methylphenyl)sulfanylbutanamide?
2-(2-amino-3-methylphenyl)sulfanylbutanamide has a molecular weight of 224.33 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methylphenyl)sulfanylbutanamide is sourced from PubChem (CID 79146669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).