N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride

C15H22ClN3O3S — CID 119940482

IUPACN-[1-(4-methyl-3-nitrophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
SMILESCc1ccc(C(C)NC(=O)CC2CSCCN2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H21N3O3S.ClH/c1-10-3-4-12(7-14(10)18(20)21)11(2)17-15(19)8-13-9-22-6-5-16-13;/h3-4,7,11,13,16H,5-6,8-9H2,1-2H3,(H,17,19);1H
InChIKeyWWXWJUOSRSHIKQ-UHFFFAOYSA-N
MW359.88 g/mol
LogP2.60
Rot. Bonds5

About N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride

N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride (PubChem CID 119940482) has the molecular formula C15H22ClN3O3S and a molecular weight of 359.88 g/mol. Its IUPAC name is N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(4-methyl-3-nitrophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
PubChem CID119940482
Molecular FormulaC15H22ClN3O3S
Molecular Weight359.88 g/mol
Exact Mass359.11
IUPAC NameN-[1-(4-methyl-3-nitrophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
SMILESCc1ccc(C(C)NC(=O)CC2CSCCN2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H21N3O3S.ClH/c1-10-3-4-12(7-14(10)18(20)21)11(2)17-15(19)8-13-9-22-6-5-16-13;/h3-4,7,11,13,16H,5-6,8-9H2,1-2H3,(H,17,19);1H
InChIKeyWWXWJUOSRSHIKQ-UHFFFAOYSA-N
XLogP2.60
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride 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

N-(1-naphthalen-2-ylethyl)-2-thiomorpholin-3-ylacetamide
CID 119935410
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935893
N-[1-(4-bromophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66420296
N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119937616
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935675
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 81372204
N-[(1S)-1-(3-bromophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 81375971
N-[1-(3-chlorophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66420480
N-[1-(3-acetamidophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936282
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66421239
N-[1-(3-acetamidophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119936283
N-[1-(3-nitrophenyl)propyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119940344

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The IUPAC name of N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride (CID 119940482) is N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride.
What is the SMILES notation for N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The canonical SMILES for N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride is Cc1ccc(C(C)NC(=O)CC2CSCCN2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The InChIKey is WWXWJUOSRSHIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S.ClH/c1-10-3-4-12(7-14(10)18(20)21)11(2)17-15(19)8-13-9-22-6-5-16-13;/h3-4,7,11,13,16H,5-6,8-9H2,1-2H3,(H,17,19);1H.
What are the key properties of N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride has a molecular weight of 359.88 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride is sourced from PubChem (CID 119940482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).