N-(2,5-dimethoxy-4-methylphenyl)-3-sulfanylpropanamide

C12H17NO3S — CID 115167651

IUPACN-(2,5-dimethoxy-4-methylphenyl)-3-sulfanylpropanamide
SMILESCOc1cc(NC(=O)CCS)c(OC)cc1C
InChIInChI=1S/C12H17NO3S/c1-8-6-11(16-3)9(7-10(8)15-2)13-12(14)4-5-17/h6-7,17H,4-5H2,1-3H3,(H,13,14)
InChIKeyKREGAQXTFOGHJV-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.27
Rot. Bonds5

About N-(2,5-dimethoxy-4-methylphenyl)-3-sulfanylpropanamide

N-(2,5-dimethoxy-4-methylphenyl)-3-sulfanylpropanamide (PubChem CID 115167651) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is N-(2,5-dimethoxy-4-methylphenyl)-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,5-dimethoxy-4-methylphenyl)-3-sulfanylpropanamide
PubChem CID115167651
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC NameN-(2,5-dimethoxy-4-methylphenyl)-3-sulfanylpropanamide
SMILESCOc1cc(NC(=O)CCS)c(OC)cc1C
InChIInChI=1S/C12H17NO3S/c1-8-6-11(16-3)9(7-10(8)15-2)13-12(14)4-5-17/h6-7,17H,4-5H2,1-3H3,(H,13,14)
InChIKeyKREGAQXTFOGHJV-UHFFFAOYSA-N
XLogP2.27
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-sulfanylpropanamide
CID 115167626
N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107025881
N-(2-methoxy-4,5-dimethylphenyl)propanamide
CID 110776816
N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107035018
N-[2,5-dimethoxy-4-(propanoylamino)phenyl]propanamide
CID 146415874
ethyl 2-(2,5-dimethoxy-4-methylanilino)-2-oxoacetate
CID 115141832
N-[2-(2,5-dimethoxy-4-methylanilino)-2-oxoethyl]benzamide
CID 110792956
(2,5-dimethoxy-4-methylanilino)methanethiol
CID 115227630
N-(5-chloro-2-methoxy-4-methylphenyl)-4-hydroxybutanamide
CID 115162783
ethyl 4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoate
CID 28538834
N-(5-chloro-2-methoxy-4-methylphenyl)-3-cyanopropanamide
CID 115173505
N-(5-bromo-2-methoxy-4-methylphenyl)-2-(dimethylamino)acetamide
CID 99826578

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxy-4-methylphenyl)-3-sulfanylpropanamide?
The IUPAC name of N-(2,5-dimethoxy-4-methylphenyl)-3-sulfanylpropanamide (CID 115167651) is N-(2,5-dimethoxy-4-methylphenyl)-3-sulfanylpropanamide.
What is the SMILES notation for N-(2,5-dimethoxy-4-methylphenyl)-3-sulfanylpropanamide?
The canonical SMILES for N-(2,5-dimethoxy-4-methylphenyl)-3-sulfanylpropanamide is COc1cc(NC(=O)CCS)c(OC)cc1C.
What is the InChIKey of N-(2,5-dimethoxy-4-methylphenyl)-3-sulfanylpropanamide?
The InChIKey is KREGAQXTFOGHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8-6-11(16-3)9(7-10(8)15-2)13-12(14)4-5-17/h6-7,17H,4-5H2,1-3H3,(H,13,14).
What are the key properties of N-(2,5-dimethoxy-4-methylphenyl)-3-sulfanylpropanamide?
N-(2,5-dimethoxy-4-methylphenyl)-3-sulfanylpropanamide has a molecular weight of 255.34 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxy-4-methylphenyl)-3-sulfanylpropanamide is sourced from PubChem (CID 115167651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).