3-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]propanethioamide

C12H17N5O2S — CID 82151150

IUPAC3-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]propanethioamide
SMILESNC(=S)CCN1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C12H17N5O2S/c13-11(20)3-4-15-5-7-16(8-6-15)10-1-2-12(14-9-10)17(18)19/h1-2,9H,3-8H2,(H2,13,20)
InChIKeyOSEOGMXURXGUKB-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.79
Rot. Bonds5

About 3-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]propanethioamide

3-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]propanethioamide (PubChem CID 82151150) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name3-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]propanethioamide
PubChem CID82151150
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name3-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]propanethioamide
SMILESNC(=S)CCN1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C12H17N5O2S/c13-11(20)3-4-15-5-7-16(8-6-15)10-1-2-12(14-9-10)17(18)19/h1-2,9H,3-8H2,(H2,13,20)
InChIKeyOSEOGMXURXGUKB-UHFFFAOYSA-N
XLogP0.79
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoropropyl)-4-(6-nitro-3-pyridinyl)piperazine
CID 121001014
methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate
CID 47027590
1-[[(1R)-2,2-dichlorocyclopropyl]methyl]-4-(6-nitro-3-pyridinyl)piperazine
CID 34554737
ethane;2-nitro-5-piperidin-1-ylpyridine
CID 142329897
6-(6-nitro-3-pyridinyl)-6-azaspiro[2.5]octane
CID 122520396
[1-(6-nitro-3-pyridinyl)piperidin-4-yl] carbamate
CID 139390117
4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]benzonitrile
CID 154640970
2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
CID 28526793
2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid
CID 79608617
methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate
CID 28526505
3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine
CID 162640866
1-(6-nitro-3-pyridinyl)-4-(trifluoromethyl)piperidin-4-ol
CID 142494258

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 3-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]propanethioamide (CID 82151150) is 3-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 3-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 3-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]propanethioamide is NC(=S)CCN1CCN(c2ccc([N+](=O)[O-])nc2)CC1.
What is the InChIKey of 3-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]propanethioamide?
The InChIKey is OSEOGMXURXGUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c13-11(20)3-4-15-5-7-16(8-6-15)10-1-2-12(14-9-10)17(18)19/h1-2,9H,3-8H2,(H2,13,20).
What are the key properties of 3-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]propanethioamide?
3-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]propanethioamide has a molecular weight of 295.37 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 82151150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).