N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine

C11H14N4O3S — CID 115899394

IUPACN-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCCC(CSC)Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C11H14N4O3S/c1-3-7(6-19-2)12-8-4-5-9(15(16)17)11-10(8)13-18-14-11/h4-5,7,12H,3,6H2,1-2H3
InChIKeyKONHSXOIGXYDCZ-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.68
Rot. Bonds6

About N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine

N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 115899394) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID115899394
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC NameN-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCCC(CSC)Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C11H14N4O3S/c1-3-7(6-19-2)12-8-4-5-9(15(16)17)11-10(8)13-18-14-11/h4-5,7,12H,3,6H2,1-2H3
InChIKeyKONHSXOIGXYDCZ-UHFFFAOYSA-N
XLogP2.68
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 55030968
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115685855
1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
CID 55228961
N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 65048445
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
(2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 101370134
4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile
CID 115899310
6-N-(1-methylsulfanylbutan-2-yl)-3-nitropyridine-2,6-diamine
CID 113494870
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol
CID 62060706

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 115899394) is N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine is CCC(CSC)Nc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is KONHSXOIGXYDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-3-7(6-19-2)12-8-4-5-9(15(16)17)11-10(8)13-18-14-11/h4-5,7,12H,3,6H2,1-2H3.
What are the key properties of N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 282.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 115899394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).