N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride

C12H18ClN3O3S — CID 119629054

IUPACN-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
SMILESCSc1ccc(C(=O)NCC(C)(C)N)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O3S.ClH/c1-12(2,13)7-14-11(16)8-4-5-10(19-3)9(6-8)15(17)18;/h4-6H,7,13H2,1-3H3,(H,14,16);1H
InChIKeyLCIWHPFGAPFFDS-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.21
Rot. Bonds5

About N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride

N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride (PubChem CID 119629054) has the molecular formula C12H18ClN3O3S and a molecular weight of 319.81 g/mol. Its IUPAC name is N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
PubChem CID119629054
Molecular FormulaC12H18ClN3O3S
Molecular Weight319.81 g/mol
Exact Mass319.08
IUPAC NameN-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
SMILESCSc1ccc(C(=O)NCC(C)(C)N)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O3S.ClH/c1-12(2,13)7-14-11(16)8-4-5-10(19-3)9(6-8)15(17)18;/h4-6H,7,13H2,1-3H3,(H,14,16);1H
InChIKeyLCIWHPFGAPFFDS-UHFFFAOYSA-N
XLogP2.21
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.21
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-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119502893
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
N-(2-amino-2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 119627793
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
N-(2-hydroxy-2-methylpropyl)-3-methylsulfanyl-4-nitrobenzamide
CID 134507911
N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119570928
methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate
CID 103957999
(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid
CID 107833210
N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 119570929
N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide
CID 115877899
4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid
CID 119357255
N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide
CID 24650060

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride (CID 119629054) is N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride is CSc1ccc(C(=O)NCC(C)(C)N)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride?
The InChIKey is LCIWHPFGAPFFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S.ClH/c1-12(2,13)7-14-11(16)8-4-5-10(19-3)9(6-8)15(17)18;/h4-6H,7,13H2,1-3H3,(H,14,16);1H.
What are the key properties of N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride?
N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride has a molecular weight of 319.81 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119629054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).