N-(2-ethylpiperidine-1-carbothioyl)-3-nitrobenzamide

C15H19N3O3S — CID 2908637

IUPACN-(2-ethylpiperidine-1-carbothioyl)-3-nitrobenzamide
SMILESCCC1CCCCN1C(=S)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O3S/c1-2-12-7-3-4-9-17(12)15(22)16-14(19)11-6-5-8-13(10-11)18(20)21/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,16,19,22)
InChIKeyUGHVDFDVJDROQA-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.87
Rot. Bonds3

About N-(2-ethylpiperidine-1-carbothioyl)-3-nitrobenzamide

N-(2-ethylpiperidine-1-carbothioyl)-3-nitrobenzamide (PubChem CID 2908637) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-(2-ethylpiperidine-1-carbothioyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-ethylpiperidine-1-carbothioyl)-3-nitrobenzamide
PubChem CID2908637
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC NameN-(2-ethylpiperidine-1-carbothioyl)-3-nitrobenzamide
SMILESCCC1CCCCN1C(=S)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O3S/c1-2-12-7-3-4-9-17(12)15(22)16-14(19)11-6-5-8-13(10-11)18(20)21/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,16,19,22)
InChIKeyUGHVDFDVJDROQA-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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Related Compounds

3-nitro-N-(1-pyrrolidinylcarbonothioyl)benzamide
CID 805432
N-{[(1-cyclopropylethyl)amino]carbonyl}-3-nitrobenzamide
CID 2829762
N-[(4-methyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 886330
N-(azepan-1-ylcarbonothioyl)-3-nitrobenzamide
CID 916838
N-(cyclohexylcarbamothioyl)-2-nitrobenzamide
CID 969146
N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide
CID 974370
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3313257
3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906243
4-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906396
2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906400
N-[(2-ethyl-1-piperidinyl)-sulfanylidenemethyl]-4-nitrobenzamide
CID 2908341
N-[(2,6-dimethyl-4-morpholinyl)carbonothioyl]-4-nitrobenzamide
CID 2908796

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylpiperidine-1-carbothioyl)-3-nitrobenzamide?
The IUPAC name of N-(2-ethylpiperidine-1-carbothioyl)-3-nitrobenzamide (CID 2908637) is N-(2-ethylpiperidine-1-carbothioyl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-ethylpiperidine-1-carbothioyl)-3-nitrobenzamide?
The canonical SMILES for N-(2-ethylpiperidine-1-carbothioyl)-3-nitrobenzamide is CCC1CCCCN1C(=S)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-ethylpiperidine-1-carbothioyl)-3-nitrobenzamide?
The InChIKey is UGHVDFDVJDROQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-2-12-7-3-4-9-17(12)15(22)16-14(19)11-6-5-8-13(10-11)18(20)21/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,16,19,22).
What are the key properties of N-(2-ethylpiperidine-1-carbothioyl)-3-nitrobenzamide?
N-(2-ethylpiperidine-1-carbothioyl)-3-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)-3-nitrobenzamide is sourced from PubChem (CID 2908637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).