N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide

C12H13N3O3S — CID 43385212

IUPACN-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
SMILESCN(CCC#N)C(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O3S/c1-14(8-2-7-13)12(16)9-19-11-5-3-10(4-6-11)15(17)18/h3-6H,2,8-9H2,1H3
InChIKeyJTFABUXESNBWTJ-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.06
Rot. Bonds6

About N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide

N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 43385212) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID43385212
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC NameN-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
SMILESCN(CCC#N)C(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O3S/c1-14(8-2-7-13)12(16)9-19-11-5-3-10(4-6-11)15(17)18/h3-6H,2,8-9H2,1H3
InChIKeyJTFABUXESNBWTJ-UHFFFAOYSA-N
XLogP2.06
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
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-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide
CID 82164926
N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide
CID 43213482
methyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate
CID 43407500
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide
CID 9494019
N-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide
CID 8965223
N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 26731366
N-methyl-N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 41161935
N-(2-cyanoethyl)-N-methyl-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 43011043
N-(4-chlorophenyl)-2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide
CID 9417356
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300
N-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide
CID 78915937

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide (CID 43385212) is N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide is CN(CCC#N)C(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is JTFABUXESNBWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-14(8-2-7-13)12(16)9-19-11-5-3-10(4-6-11)15(17)18/h3-6H,2,8-9H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide?
N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 279.32 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 43385212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).