2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide

C13H20N2OS — CID 114247737

IUPAC2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide
SMILESCCSCCCNC(=O)c1cc(C)ccc1N
InChIInChI=1S/C13H20N2OS/c1-3-17-8-4-7-15-13(16)11-9-10(2)5-6-12(11)14/h5-6,9H,3-4,7-8,14H2,1-2H3,(H,15,16)
InChIKeyDLWIGRLDEPMRLU-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.45
Rot. Bonds6

About 2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide

2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide (PubChem CID 114247737) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide
PubChem CID114247737
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide
SMILESCCSCCCNC(=O)c1cc(C)ccc1N
InChIInChI=1S/C13H20N2OS/c1-3-17-8-4-7-15-13(16)11-9-10(2)5-6-12(11)14/h5-6,9H,3-4,7-8,14H2,1-2H3,(H,15,16)
InChIKeyDLWIGRLDEPMRLU-UHFFFAOYSA-N
XLogP2.45
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide 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

ethyl 4-[(2-amino-5-methylbenzoyl)amino]butanoate
CID 64576957
2-amino-N-(3-butoxypropyl)-5-methylbenzamide
CID 110485990
2-amino-N-[4-(diethylamino)butyl]-5-methylbenzamide
CID 110485996
2-amino-N-(2-ethoxyethyl)-5-methylbenzamide
CID 62074208
3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide
CID 114247757
4-[(2-amino-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107836086
5-amino-N-(3-ethylsulfanylpropyl)-2-methylpyridine-3-carboxamide
CID 114247736
2-amino-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide
CID 83108048
N-(3-ethylsulfanylpropyl)-2-hydroxy-3-methylbenzamide
CID 114248145
2-amino-5-methyl-N-(2-phenylethyl)benzamide
CID 62073277
2-amino-N-[2-(2-methoxyethoxy)ethyl]-5-methylbenzamide
CID 62511103
2-amino-N-[4-(cyclopropylamino)-4-oxobutyl]-5-methylbenzamide
CID 79386137

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide?
The IUPAC name of 2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide (CID 114247737) is 2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide.
What is the SMILES notation for 2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide?
The canonical SMILES for 2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide is CCSCCCNC(=O)c1cc(C)ccc1N.
What is the InChIKey of 2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide?
The InChIKey is DLWIGRLDEPMRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-17-8-4-7-15-13(16)11-9-10(2)5-6-12(11)14/h5-6,9H,3-4,7-8,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide?
2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide has a molecular weight of 252.38 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide is sourced from PubChem (CID 114247737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).