N-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide

C12H17NO2S — CID 115167821

IUPACN-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide
SMILESCOc1ccc(C)cc1CNC(=O)CCS
InChIInChI=1S/C12H17NO2S/c1-9-3-4-11(15-2)10(7-9)8-13-12(14)5-6-16/h3-4,7,16H,5-6,8H2,1-2H3,(H,13,14)
InChIKeyQDTGMEVVHRMVMO-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.94
Rot. Bonds5

About N-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide

N-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide (PubChem CID 115167821) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide
PubChem CID115167821
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide
SMILESCOc1ccc(C)cc1CNC(=O)CCS
InChIInChI=1S/C12H17NO2S/c1-9-3-4-11(15-2)10(7-9)8-13-12(14)5-6-16/h3-4,7,16H,5-6,8H2,1-2H3,(H,13,14)
InChIKeyQDTGMEVVHRMVMO-UHFFFAOYSA-N
XLogP1.94
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-N-[(2-methoxy-5-methylphenyl)methyl]propanamide
CID 115138980
N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide
CID 115167838
2-chloro-N-[(2-methoxy-5-methylphenyl)methyl]acetamide
CID 82128305
3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid
CID 115163375
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide
CID 115167836
N-[(2-methoxy-5-methylphenyl)methyl]acetamide
CID 110779845
3-amino-N-[(2-methoxy-5-methylphenyl)methyl]-3-methylbutanamide
CID 115154960
2-(2-methoxy-5-methylphenyl)-N-[(2-methylphenyl)methyl]acetamide
CID 9184395
N-ethyl-2-[(2-methoxy-5-methylphenyl)methylamino]acetamide
CID 43406781
2-(2-methoxy-5-methylphenyl)-N-methylacetamide
CID 39969431
3-[(2-methoxy-5-methylphenyl)methylamino]propanamide
CID 43423932
2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetic acid
CID 43241710

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide?
The IUPAC name of N-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide (CID 115167821) is N-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide is COc1ccc(C)cc1CNC(=O)CCS.
What is the InChIKey of N-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide?
The InChIKey is QDTGMEVVHRMVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-3-4-11(15-2)10(7-9)8-13-12(14)5-6-16/h3-4,7,16H,5-6,8H2,1-2H3,(H,13,14).
What are the key properties of N-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide?
N-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide has a molecular weight of 239.34 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 115167821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).