N-[(2R)-2-ethylpiperidine-1-carbothioyl]-3-nitrobenzamide

C15H19N3O3S — CID 886391

IUPACN-[(2R)-2-ethylpiperidine-1-carbothioyl]-3-nitrobenzamide
SMILESCC[C@@H]1CCCCN1C(=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)/t12-/m1/s1
InChIKeyUGHVDFDVJDROQA-GFCCVEGCSA-N
MW321.40 g/mol
LogP2.87
Rot. Bonds3

About N-[(2R)-2-ethylpiperidine-1-carbothioyl]-3-nitrobenzamide

N-[(2R)-2-ethylpiperidine-1-carbothioyl]-3-nitrobenzamide (PubChem CID 886391) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-[(2R)-2-ethylpiperidine-1-carbothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-ethylpiperidine-1-carbothioyl]-3-nitrobenzamide
PubChem CID886391
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC NameN-[(2R)-2-ethylpiperidine-1-carbothioyl]-3-nitrobenzamide
SMILESCC[C@@H]1CCCCN1C(=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)/t12-/m1/s1
InChIKeyUGHVDFDVJDROQA-GFCCVEGCSA-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

4-chloro-N-(2-ethylpiperidine-1-carbothioyl)benzamide
CID 2909948
N-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide
CID 19654734
N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide
CID 2250350
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 81484224
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
CID 95284329
[1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate
CID 10621651
methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
2-(2-ethylpiperidin-1-yl)-N-(3-nitrophenyl)acetamide
CID 171704776
tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate
CID 4927391
2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370259
N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide
CID 916839

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-ethylpiperidine-1-carbothioyl]-3-nitrobenzamide?
The IUPAC name of N-[(2R)-2-ethylpiperidine-1-carbothioyl]-3-nitrobenzamide (CID 886391) is N-[(2R)-2-ethylpiperidine-1-carbothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2R)-2-ethylpiperidine-1-carbothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[(2R)-2-ethylpiperidine-1-carbothioyl]-3-nitrobenzamide is CC[C@@H]1CCCCN1C(=S)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2R)-2-ethylpiperidine-1-carbothioyl]-3-nitrobenzamide?
The InChIKey is UGHVDFDVJDROQA-GFCCVEGCSA-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)/t12-/m1/s1.
What are the key properties of N-[(2R)-2-ethylpiperidine-1-carbothioyl]-3-nitrobenzamide?
N-[(2R)-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-[(2R)-2-ethylpiperidine-1-carbothioyl]-3-nitrobenzamide is sourced from PubChem (CID 886391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).