6-tert-butylsulfanyl-5-nitropyridin-2-amine

C9H13N3O2S — CID 80888606

IUPAC6-tert-butylsulfanyl-5-nitropyridin-2-amine
SMILESCC(C)(C)Sc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O2S/c1-9(2,3)15-8-6(12(13)14)4-5-7(10)11-8/h4-5H,1-3H3,(H2,10,11)
InChIKeyDUKCCIGRCXZIFG-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.46
Rot. Bonds2

About 6-tert-butylsulfanyl-5-nitropyridin-2-amine

6-tert-butylsulfanyl-5-nitropyridin-2-amine (PubChem CID 80888606) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 6-tert-butylsulfanyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name6-tert-butylsulfanyl-5-nitropyridin-2-amine
PubChem CID80888606
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name6-tert-butylsulfanyl-5-nitropyridin-2-amine
SMILESCC(C)(C)Sc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O2S/c1-9(2,3)15-8-6(12(13)14)4-5-7(10)11-8/h4-5H,1-3H3,(H2,10,11)
InChIKeyDUKCCIGRCXZIFG-UHFFFAOYSA-N
XLogP2.46
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
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

5-nitro-6-pentylsulfanylpyridin-2-amine
CID 107765410
2-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]pyrimidine-4,6-diamine
CID 80885230
3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol
CID 80891363
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine
CID 80889283
6-chloro-5-nitropyridin-2-amine
CID 3069277
6-(2,5-difluorophenyl)sulfanyl-5-nitropyridin-2-amine
CID 80884801
2-N-(3-methylpentan-3-yl)-3-nitropyridine-2,6-diamine
CID 106332163
2-tert-butylsulfanyl-5-ethyl-6-methyl-3-nitropyridine
CID 10400093
5-nitro-6-quinazolin-4-ylsulfanylpyridin-2-amine
CID 80873514
6-N-(3-methylpentan-3-yl)-3-nitropyridine-2,6-diamine
CID 106329524
6-bromo-3-nitro-2-(trifluoromethylsulfanyl)pyridine
CID 133097947
3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol
CID 80850691

Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfanyl-5-nitropyridin-2-amine?
The IUPAC name of 6-tert-butylsulfanyl-5-nitropyridin-2-amine (CID 80888606) is 6-tert-butylsulfanyl-5-nitropyridin-2-amine.
What is the SMILES notation for 6-tert-butylsulfanyl-5-nitropyridin-2-amine?
The canonical SMILES for 6-tert-butylsulfanyl-5-nitropyridin-2-amine is CC(C)(C)Sc1nc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 6-tert-butylsulfanyl-5-nitropyridin-2-amine?
The InChIKey is DUKCCIGRCXZIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-9(2,3)15-8-6(12(13)14)4-5-7(10)11-8/h4-5H,1-3H3,(H2,10,11).
What are the key properties of 6-tert-butylsulfanyl-5-nitropyridin-2-amine?
6-tert-butylsulfanyl-5-nitropyridin-2-amine has a molecular weight of 227.29 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfanyl-5-nitropyridin-2-amine is sourced from PubChem (CID 80888606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).