N-(3-nitrophenyl)-2-thiomorpholin-3-ylacetamide

C12H15N3O3S — CID 66421212

IUPACN-(3-nitrophenyl)-2-thiomorpholin-3-ylacetamide
SMILESO=C(CC1CSCCN1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O3S/c16-12(7-10-8-19-5-4-13-10)14-9-2-1-3-11(6-9)15(17)18/h1-3,6,10,13H,4-5,7-8H2,(H,14,16)
InChIKeyUBFLYAQTMAIGQN-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.63
Rot. Bonds4

About N-(3-nitrophenyl)-2-thiomorpholin-3-ylacetamide

N-(3-nitrophenyl)-2-thiomorpholin-3-ylacetamide (PubChem CID 66421212) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-thiomorpholin-3-ylacetamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-thiomorpholin-3-ylacetamide
PubChem CID66421212
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC NameN-(3-nitrophenyl)-2-thiomorpholin-3-ylacetamide
SMILESO=C(CC1CSCCN1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O3S/c16-12(7-10-8-19-5-4-13-10)14-9-2-1-3-11(6-9)15(17)18/h1-3,6,10,13H,4-5,7-8H2,(H,14,16)
InChIKeyUBFLYAQTMAIGQN-UHFFFAOYSA-N
XLogP1.63
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.63
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'}

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Related Compounds

N-[3-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide
CID 66422073
N-[1-(3-nitrophenyl)propyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119940344
2-thiomorpholin-3-yl-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 66420618
N-ethyl-3-[(2-thiomorpholin-3-ylacetyl)amino]benzamide
CID 66421428
N-(3-nitrophenyl)-2-piperidin-4-ylacetamide
CID 119670753
N-[3-(2H-tetrazol-5-yl)phenyl]-2-thiomorpholin-3-ylacetamide
CID 66422837
N-[3-(methylsulfamoyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119937072
N-[3-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]furan-3-carboxamide
CID 119938258
N-[3-(propan-2-yloxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119937948
N-[3-(propan-2-ylsulfonylmethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939122
N-(3,5-difluorophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935785
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-thiomorpholin-3-ylacetamide
CID 119935630

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-thiomorpholin-3-ylacetamide?
The IUPAC name of N-(3-nitrophenyl)-2-thiomorpholin-3-ylacetamide (CID 66421212) is N-(3-nitrophenyl)-2-thiomorpholin-3-ylacetamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-thiomorpholin-3-ylacetamide?
The canonical SMILES for N-(3-nitrophenyl)-2-thiomorpholin-3-ylacetamide is O=C(CC1CSCCN1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-2-thiomorpholin-3-ylacetamide?
The InChIKey is UBFLYAQTMAIGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c16-12(7-10-8-19-5-4-13-10)14-9-2-1-3-11(6-9)15(17)18/h1-3,6,10,13H,4-5,7-8H2,(H,14,16).
What are the key properties of N-(3-nitrophenyl)-2-thiomorpholin-3-ylacetamide?
N-(3-nitrophenyl)-2-thiomorpholin-3-ylacetamide has a molecular weight of 281.34 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-thiomorpholin-3-ylacetamide is sourced from PubChem (CID 66421212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).