2-(3-amino-2-methylpropyl)sulfanyl-N-(2-nitrophenyl)acetamide

C12H17N3O3S — CID 66226752

IUPAC2-(3-amino-2-methylpropyl)sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCC(CN)CSCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3S/c1-9(6-13)7-19-8-12(16)14-10-4-2-3-5-11(10)15(17)18/h2-5,9H,6-8,13H2,1H3,(H,14,16)
InChIKeyQTTXQOXCOLEMRG-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.86
Rot. Bonds7

About 2-(3-amino-2-methylpropyl)sulfanyl-N-(2-nitrophenyl)acetamide

2-(3-amino-2-methylpropyl)sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 66226752) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(3-amino-2-methylpropyl)sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(3-amino-2-methylpropyl)sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID66226752
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-(3-amino-2-methylpropyl)sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCC(CN)CSCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3S/c1-9(6-13)7-19-8-12(16)14-10-4-2-3-5-11(10)15(17)18/h2-5,9H,6-8,13H2,1H3,(H,14,16)
InChIKeyQTTXQOXCOLEMRG-UHFFFAOYSA-N
XLogP1.86
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.86
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

2-(2-aminopropylsulfanyl)-N-(2-nitrophenyl)acetamide
CID 66219199
2-(3-amino-2-methylpropyl)sulfanyl-N-(2-bromophenyl)acetamide
CID 66226971
3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43238017
2-(3-amino-2-methylpropyl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide
CID 66224752
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
2-(3-amino-2-methylpropyl)sulfanyl-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 66227687
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 3138497
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9394683
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 2879195
2-(3-hydroxy-2-methylpropyl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 66103390
[2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658420
[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228228

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methylpropyl)sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-(3-amino-2-methylpropyl)sulfanyl-N-(2-nitrophenyl)acetamide (CID 66226752) is 2-(3-amino-2-methylpropyl)sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(3-amino-2-methylpropyl)sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-(3-amino-2-methylpropyl)sulfanyl-N-(2-nitrophenyl)acetamide is CC(CN)CSCC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-amino-2-methylpropyl)sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is QTTXQOXCOLEMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-9(6-13)7-19-8-12(16)14-10-4-2-3-5-11(10)15(17)18/h2-5,9H,6-8,13H2,1H3,(H,14,16).
What are the key properties of 2-(3-amino-2-methylpropyl)sulfanyl-N-(2-nitrophenyl)acetamide?
2-(3-amino-2-methylpropyl)sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 283.35 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methylpropyl)sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 66226752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).