N-(2-ethylpiperidine-1-carbothioyl)-4-nitrobenzamide

C15H19N3O3S — CID 2908341

IUPACN-(2-ethylpiperidine-1-carbothioyl)-4-nitrobenzamide
SMILESCCC1CCCCN1C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19N3O3S/c1-2-12-5-3-4-10-17(12)15(22)16-14(19)11-6-8-13(9-7-11)18(20)21/h6-9,12H,2-5,10H2,1H3,(H,16,19,22)
InChIKeyFYIZGUYXUWGGRN-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.87
Rot. Bonds3

About N-(2-ethylpiperidine-1-carbothioyl)-4-nitrobenzamide

N-(2-ethylpiperidine-1-carbothioyl)-4-nitrobenzamide (PubChem CID 2908341) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-(2-ethylpiperidine-1-carbothioyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-ethylpiperidine-1-carbothioyl)-4-nitrobenzamide
PubChem CID2908341
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC NameN-(2-ethylpiperidine-1-carbothioyl)-4-nitrobenzamide
SMILESCCC1CCCCN1C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19N3O3S/c1-2-12-5-3-4-10-17(12)15(22)16-14(19)11-6-8-13(9-7-11)18(20)21/h6-9,12H,2-5,10H2,1H3,(H,16,19,22)
InChIKeyFYIZGUYXUWGGRN-UHFFFAOYSA-N
XLogP2.87
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylpiperidine-1-carbothioyl)-4-nitrobenzamide?
The IUPAC name of N-(2-ethylpiperidine-1-carbothioyl)-4-nitrobenzamide (CID 2908341) is N-(2-ethylpiperidine-1-carbothioyl)-4-nitrobenzamide.
What is the SMILES notation for N-(2-ethylpiperidine-1-carbothioyl)-4-nitrobenzamide?
The canonical SMILES for N-(2-ethylpiperidine-1-carbothioyl)-4-nitrobenzamide is CCC1CCCCN1C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-ethylpiperidine-1-carbothioyl)-4-nitrobenzamide?
The InChIKey is FYIZGUYXUWGGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-2-12-5-3-4-10-17(12)15(22)16-14(19)11-6-8-13(9-7-11)18(20)21/h6-9,12H,2-5,10H2,1H3,(H,16,19,22).
What are the key properties of N-(2-ethylpiperidine-1-carbothioyl)-4-nitrobenzamide?
N-(2-ethylpiperidine-1-carbothioyl)-4-nitrobenzamide has a molecular weight of 321.40 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylpiperidine-1-carbothioyl)-4-nitrobenzamide is sourced from PubChem (CID 2908341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).