6-butylsulfanyl-N-ethyl-5-nitropyridin-2-amine

C11H17N3O2S — CID 80883977

IUPAC6-butylsulfanyl-N-ethyl-5-nitropyridin-2-amine
SMILESCCCCSc1nc(NCC)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O2S/c1-3-5-8-17-11-9(14(15)16)6-7-10(13-11)12-4-2/h6-7H,3-5,8H2,1-2H3,(H,12,13)
InChIKeyNTNAFZVWWWVNBN-UHFFFAOYSA-N
MW255.34 g/mol
LogP3.31
Rot. Bonds7

About 6-butylsulfanyl-N-ethyl-5-nitropyridin-2-amine

6-butylsulfanyl-N-ethyl-5-nitropyridin-2-amine (PubChem CID 80883977) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 6-butylsulfanyl-N-ethyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name6-butylsulfanyl-N-ethyl-5-nitropyridin-2-amine
PubChem CID80883977
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name6-butylsulfanyl-N-ethyl-5-nitropyridin-2-amine
SMILESCCCCSc1nc(NCC)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O2S/c1-3-5-8-17-11-9(14(15)16)6-7-10(13-11)12-4-2/h6-7H,3-5,8H2,1-2H3,(H,12,13)
InChIKeyNTNAFZVWWWVNBN-UHFFFAOYSA-N
XLogP3.31
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine
CID 107766034
(5-nitro-6-propylsulfanyl-2-pyridinyl)hydrazine
CID 80924423
5-nitro-6-pentylsulfanylpyridin-2-amine
CID 107765410
tert-butyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]sulfanyl]acetate
CID 116688261
6-N-ethyl-2-N-methyl-3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80782981
6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-ethyl-5-nitropyridin-2-amine
CID 106928658
N-ethyl-5-nitro-6-octan-2-yloxypyridin-2-amine
CID 80842189
6-N-butyl-3-nitropyridine-2,6-diamine
CID 79827989
6-(2-butoxyethoxy)-N-ethyl-5-nitropyridin-2-amine
CID 80861686
N-ethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine
CID 104605012
3-nitro-6-N-octylpyridine-2,6-diamine
CID 110180521
2-N-butan-2-yl-2-N-butyl-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80788368

Frequently Asked Questions

What is the IUPAC name of 6-butylsulfanyl-N-ethyl-5-nitropyridin-2-amine?
The IUPAC name of 6-butylsulfanyl-N-ethyl-5-nitropyridin-2-amine (CID 80883977) is 6-butylsulfanyl-N-ethyl-5-nitropyridin-2-amine.
What is the SMILES notation for 6-butylsulfanyl-N-ethyl-5-nitropyridin-2-amine?
The canonical SMILES for 6-butylsulfanyl-N-ethyl-5-nitropyridin-2-amine is CCCCSc1nc(NCC)ccc1[N+](=O)[O-].
What is the InChIKey of 6-butylsulfanyl-N-ethyl-5-nitropyridin-2-amine?
The InChIKey is NTNAFZVWWWVNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-3-5-8-17-11-9(14(15)16)6-7-10(13-11)12-4-2/h6-7H,3-5,8H2,1-2H3,(H,12,13).
What are the key properties of 6-butylsulfanyl-N-ethyl-5-nitropyridin-2-amine?
6-butylsulfanyl-N-ethyl-5-nitropyridin-2-amine has a molecular weight of 255.34 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfanyl-N-ethyl-5-nitropyridin-2-amine is sourced from PubChem (CID 80883977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).