N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride

C11H18ClN3O3S — CID 119587651

IUPACN-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride
SMILESCC(C)CC(CN)NC(=O)c1csc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H17N3O3S.ClH/c1-7(2)3-9(5-12)13-11(15)8-4-10(14(16)17)18-6-8;/h4,6-7,9H,3,5,12H2,1-2H3,(H,13,15);1H
InChIKeyYBWGENFFHKDVFD-UHFFFAOYSA-N
MW307.80 g/mol
LogP2.18
Rot. Bonds6

About N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride

N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride (PubChem CID 119587651) has the molecular formula C11H18ClN3O3S and a molecular weight of 307.80 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride
PubChem CID119587651
Molecular FormulaC11H18ClN3O3S
Molecular Weight307.80 g/mol
Exact Mass307.08
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride
SMILESCC(C)CC(CN)NC(=O)c1csc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H17N3O3S.ClH/c1-7(2)3-9(5-12)13-11(15)8-4-10(14(16)17)18-6-8;/h4,6-7,9H,3,5,12H2,1-2H3,(H,13,15);1H
InChIKeyYBWGENFFHKDVFD-UHFFFAOYSA-N
XLogP2.18
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 52.18
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)-5-nitrothiophene-3-carboxamide
CID 81487252
N-(1-cyclopropylethyl)-5-nitrothiophene-3-carboxamide
CID 47242608
N-(1-amino-4-methylpentan-2-yl)thiophene-3-carboxamide;hydrochloride
CID 119588578
5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide
CID 23959647
N-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119588771
N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119586526
N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide
CID 115737402
3-N-(1-amino-4-methylpentan-2-yl)benzene-1,3-dicarboxamide;hydrochloride
CID 119587745
N-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide
CID 46488694
N-(1-amino-4-methylpentan-2-yl)-4-bromothiophene-2-carboxamide
CID 119585627
N-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide
CID 120827836
3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
CID 60811437

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride (CID 119587651) is N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride is CC(C)CC(CN)NC(=O)c1csc([N+](=O)[O-])c1.Cl.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride?
The InChIKey is YBWGENFFHKDVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S.ClH/c1-7(2)3-9(5-12)13-11(15)8-4-10(14(16)17)18-6-8;/h4,6-7,9H,3,5,12H2,1-2H3,(H,13,15);1H.
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride?
N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride has a molecular weight of 307.80 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride is sourced from PubChem (CID 119587651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).