N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide

C11H17N3O3S — CID 81487252

IUPACN-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide
SMILESCC(C)C(C)(CN)NC(=O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3S/c1-7(2)11(3,6-12)13-10(15)8-4-9(14(16)17)18-5-8/h4-5,7H,6,12H2,1-3H3,(H,13,15)
InChIKeyFPGDFJRFJYIMAR-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.76
Rot. Bonds5

About N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide

N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide (PubChem CID 81487252) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide
PubChem CID81487252
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC NameN-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide
SMILESCC(C)C(C)(CN)NC(=O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3S/c1-7(2)11(3,6-12)13-10(15)8-4-9(14(16)17)18-5-8/h4-5,7H,6,12H2,1-3H3,(H,13,15)
InChIKeyFPGDFJRFJYIMAR-UHFFFAOYSA-N
XLogP1.76
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.76
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-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride
CID 119605451
2-methyl-2-[(5-nitrothiophene-3-carbonyl)amino]pentanoic acid
CID 60811704
2-N-(1-amino-2,3-dimethylbutan-2-yl)thiophene-2,4-dicarboxamide;hydrochloride
CID 119608033
2-amino-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide;hydrochloride
CID 119606725
N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride
CID 119587651
N-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide
CID 120827836
3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
CID 60811437
5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide
CID 23959647
N-(1-amino-2,3-dimethylbutan-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 119608726
3-N-(1-amino-2,3-dimethylbutan-2-yl)-1-N-methylbenzene-1,3-dicarboxamide
CID 119609065
N-(1-amino-2,3-dimethylbutan-2-yl)naphthalene-2-carboxamide
CID 81486115
N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 81485966

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide?
The IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide (CID 81487252) is N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide.
What is the SMILES notation for N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide?
The canonical SMILES for N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide is CC(C)C(C)(CN)NC(=O)c1csc([N+](=O)[O-])c1.
What is the InChIKey of N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide?
The InChIKey is FPGDFJRFJYIMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-7(2)11(3,6-12)13-10(15)8-4-9(14(16)17)18-5-8/h4-5,7H,6,12H2,1-3H3,(H,13,15).
What are the key properties of N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide?
N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide has a molecular weight of 271.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide is sourced from PubChem (CID 81487252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).