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

C11H16ClN3O3S — CID 119502828

IUPACN-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
SMILESCNCCNC(=O)CSc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C11H15N3O3S.ClH/c1-12-6-7-13-11(15)8-18-10-4-2-9(3-5-10)14(16)17;/h2-5,12H,6-8H2,1H3,(H,13,15);1H
InChIKeyQGUVEKRBSXEOGE-UHFFFAOYSA-N
MW305.79 g/mol
LogP1.44
Rot. Bonds7

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

N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride (PubChem CID 119502828) has the molecular formula C11H16ClN3O3S and a molecular weight of 305.79 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
PubChem CID119502828
Molecular FormulaC11H16ClN3O3S
Molecular Weight305.79 g/mol
Exact Mass305.06
IUPAC NameN-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
SMILESCNCCNC(=O)CSc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C11H15N3O3S.ClH/c1-12-6-7-13-11(15)8-18-10-4-2-9(3-5-10)14(16)17;/h2-5,12H,6-8H2,1H3,(H,13,15);1H
InChIKeyQGUVEKRBSXEOGE-UHFFFAOYSA-N
XLogP1.44
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 51.44
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'}

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Related Compounds

N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
CID 119507831
N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide
CID 51153170
N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)acetamide
CID 62657388
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 83031881
2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 26518310
N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide
CID 43822413
N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 63295381
2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26594277
[4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid
CID 69386423
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide
CID 106165597
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride?
The IUPAC name of N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride (CID 119502828) is N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride.
What is the SMILES notation for N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride?
The canonical SMILES for N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride is CNCCNC(=O)CSc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride?
The InChIKey is QGUVEKRBSXEOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S.ClH/c1-12-6-7-13-11(15)8-18-10-4-2-9(3-5-10)14(16)17;/h2-5,12H,6-8H2,1H3,(H,13,15);1H.
What are the key properties of N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride?
N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride has a molecular weight of 305.79 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride is sourced from PubChem (CID 119502828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).