3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide

C12H17NOS — CID 107021666

IUPAC3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide
SMILESCc1ccccc1NC(=O)C(S)C(C)C
InChIInChI=1S/C12H17NOS/c1-8(2)11(15)12(14)13-10-7-5-4-6-9(10)3/h4-8,11,15H,1-3H3,(H,13,14)
InChIKeyWMJQJKRWDBGPSO-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.89
Rot. Bonds3

About 3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide

3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide (PubChem CID 107021666) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide.

Molecular Properties

Compound Name3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide
PubChem CID107021666
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide
SMILESCc1ccccc1NC(=O)C(S)C(C)C
InChIInChI=1S/C12H17NOS/c1-8(2)11(15)12(14)13-10-7-5-4-6-9(10)3/h4-8,11,15H,1-3H3,(H,13,14)
InChIKeyWMJQJKRWDBGPSO-UHFFFAOYSA-N
XLogP2.89
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2-methylphenyl)propanamide
CID 3858908
N-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide
CID 107020086
2-amino-N-(2-methylphenyl)propanamide;hydrochloride
CID 56832187
2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane
CID 158872294
(2S)-2-amino-3,3-dimethyl-N-(2-methylphenyl)butanamide;hydrochloride
CID 119670466
(3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid
CID 90803234
3-(ethylamino)-2-methyl-N-(2-methylphenyl)propanamide
CID 45097653
(2S)-2-amino-4-methyl-N-(2-methylphenyl)pentanamide
CID 22691032
2-(2-hydroxyethylamino)-N-(2-methylphenyl)propanamide
CID 82358477
(2S)-2-amino-4-methyl-N-(2-methylphenyl)pentanamide;hydrochloride
CID 119670479
2-(3,5-dichlorophenoxy)-N-(2-methylphenyl)propanamide
CID 112778065
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylphenyl)propanamide
CID 19191588

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide?
The IUPAC name of 3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide (CID 107021666) is 3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide.
What is the SMILES notation for 3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide?
The canonical SMILES for 3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide is Cc1ccccc1NC(=O)C(S)C(C)C.
What is the InChIKey of 3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide?
The InChIKey is WMJQJKRWDBGPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-8(2)11(15)12(14)13-10-7-5-4-6-9(10)3/h4-8,11,15H,1-3H3,(H,13,14).
What are the key properties of 3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide?
3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide has a molecular weight of 223.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide is sourced from PubChem (CID 107021666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).