3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide

C11H16N2OS — CID 79140974

IUPAC3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide
SMILESCNC(=O)CCSc1cc(N)ccc1C
InChIInChI=1S/C11H16N2OS/c1-8-3-4-9(12)7-10(8)15-6-5-11(14)13-2/h3-4,7H,5-6,12H2,1-2H3,(H,13,14)
InChIKeyNIPBVCYLARMGAW-UHFFFAOYSA-N
MW224.33 g/mol
LogP1.81
Rot. Bonds4

About 3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide

3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide (PubChem CID 79140974) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide.

Molecular Properties

Compound Name3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide
PubChem CID79140974
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide
SMILESCNC(=O)CCSc1cc(N)ccc1C
InChIInChI=1S/C11H16N2OS/c1-8-3-4-9(12)7-10(8)15-6-5-11(14)13-2/h3-4,7H,5-6,12H2,1-2H3,(H,13,14)
InChIKeyNIPBVCYLARMGAW-UHFFFAOYSA-N
XLogP1.81
TPSA55.12 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 ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide?
The IUPAC name of 3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide (CID 79140974) is 3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide.
What is the SMILES notation for 3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide?
The canonical SMILES for 3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide is CNC(=O)CCSc1cc(N)ccc1C.
What is the InChIKey of 3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide?
The InChIKey is NIPBVCYLARMGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-8-3-4-9(12)7-10(8)15-6-5-11(14)13-2/h3-4,7H,5-6,12H2,1-2H3,(H,13,14).
What are the key properties of 3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide?
3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide has a molecular weight of 224.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide is sourced from PubChem (CID 79140974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).