6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine

C12H19N3O2S — CID 80888313

IUPAC6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine
SMILESCCCNc1ccc([N+](=O)[O-])c(SC(C)CC)n1
InChIInChI=1S/C12H19N3O2S/c1-4-8-13-11-7-6-10(15(16)17)12(14-11)18-9(3)5-2/h6-7,9H,4-5,8H2,1-3H3,(H,13,14)
InChIKeyFCCWORGRCKDXIE-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.70
Rot. Bonds7

About 6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine

6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine (PubChem CID 80888313) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine.

Molecular Properties

Compound Name6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine
PubChem CID80888313
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine
SMILESCCCNc1ccc([N+](=O)[O-])c(SC(C)CC)n1
InChIInChI=1S/C12H19N3O2S/c1-4-8-13-11-7-6-10(15(16)17)12(14-11)18-9(3)5-2/h6-7,9H,4-5,8H2,1-3H3,(H,13,14)
InChIKeyFCCWORGRCKDXIE-UHFFFAOYSA-N
XLogP3.70
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.70
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

2-N-ethyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine
CID 80775846
6-butyl-5-nitro-N-propylpyridin-2-amine
CID 106659336
2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol
CID 106163470
2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 115988738
N-ethyl-2-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propanamide
CID 80784224
N-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine
CID 107766034
2-N-benzyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine
CID 113258948
3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol
CID 83179472
2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80803530
2-N-(1-methoxypropan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80786716
2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 115715221
6-butylsulfanyl-N-ethyl-5-nitropyridin-2-amine
CID 80883977

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine?
The IUPAC name of 6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine (CID 80888313) is 6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine.
What is the SMILES notation for 6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine?
The canonical SMILES for 6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine is CCCNc1ccc([N+](=O)[O-])c(SC(C)CC)n1.
What is the InChIKey of 6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine?
The InChIKey is FCCWORGRCKDXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-4-8-13-11-7-6-10(15(16)17)12(14-11)18-9(3)5-2/h6-7,9H,4-5,8H2,1-3H3,(H,13,14).
What are the key properties of 6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine?
6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine has a molecular weight of 269.37 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine is sourced from PubChem (CID 80888313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).