N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride

C12H18ClN3O3S — CID 119507831

IUPACN-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
SMILESCCNCCNC(=O)CSc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C12H17N3O3S.ClH/c1-2-13-7-8-14-12(16)9-19-11-5-3-10(4-6-11)15(17)18;/h3-6,13H,2,7-9H2,1H3,(H,14,16);1H
InChIKeyZJKQDHQXBLKSFI-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.83
Rot. Bonds8

About N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride

N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride (PubChem CID 119507831) has the molecular formula C12H18ClN3O3S and a molecular weight of 319.81 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
PubChem CID119507831
Molecular FormulaC12H18ClN3O3S
Molecular Weight319.81 g/mol
Exact Mass319.08
IUPAC NameN-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
SMILESCCNCCNC(=O)CSc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C12H17N3O3S.ClH/c1-2-13-7-8-14-12(16)9-19-11-5-3-10(4-6-11)15(17)18;/h3-6,13H,2,7-9H2,1H3,(H,14,16);1H
InChIKeyZJKQDHQXBLKSFI-UHFFFAOYSA-N
XLogP1.83
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;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-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
CID 119502828
N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide
CID 51153170
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 83031881
N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine
CID 61385703
2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 26518310
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 8892304
[4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid
CID 69386423
2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26594277
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide
CID 43822413
2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide
CID 106165597

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride?
The IUPAC name of N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride (CID 119507831) is N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride.
What is the SMILES notation for N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride?
The canonical SMILES for N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride is CCNCCNC(=O)CSc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride?
The InChIKey is ZJKQDHQXBLKSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S.ClH/c1-2-13-7-8-14-12(16)9-19-11-5-3-10(4-6-11)15(17)18;/h3-6,13H,2,7-9H2,1H3,(H,14,16);1H.
What are the key properties of N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride?
N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride has a molecular weight of 319.81 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride is sourced from PubChem (CID 119507831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).