N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide

C14H17N3O4S — CID 2250350

IUPACN-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide
SMILESC[C@@H]1CN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)C[C@@H](C)O1
InChIInChI=1S/C14H17N3O4S/c1-9-7-16(8-10(2)21-9)14(22)15-13(18)11-4-3-5-12(6-11)17(19)20/h3-6,9-10H,7-8H2,1-2H3,(H,15,18,22)/t9-,10-/m1/s1
InChIKeyPGLWMWSPUUOAMJ-NXEZZACHSA-N
MW323.37 g/mol
LogP1.72
Rot. Bonds2

About N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide

N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide (PubChem CID 2250350) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide
PubChem CID2250350
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC NameN-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide
SMILESC[C@@H]1CN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)C[C@@H](C)O1
InChIInChI=1S/C14H17N3O4S/c1-9-7-16(8-10(2)21-9)14(22)15-13(18)11-4-3-5-12(6-11)17(19)20/h3-6,9-10H,7-8H2,1-2H3,(H,15,18,22)/t9-,10-/m1/s1
InChIKeyPGLWMWSPUUOAMJ-NXEZZACHSA-N
XLogP1.72
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.72
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone
CID 2832217
N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-3-nitrobenzamide
CID 27661299
N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide
CID 886437
N-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51147697
tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate
CID 4927391
N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide
CID 18823179
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone
CID 51942607
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone
CID 51942605
N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide
CID 1242393
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone
CID 102934573
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide
CID 4262022
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 2247674

Frequently Asked Questions

What is the IUPAC name of N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide?
The IUPAC name of N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide (CID 2250350) is N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide is C[C@@H]1CN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)C[C@@H](C)O1.
What is the InChIKey of N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide?
The InChIKey is PGLWMWSPUUOAMJ-NXEZZACHSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-9-7-16(8-10(2)21-9)14(22)15-13(18)11-4-3-5-12(6-11)17(19)20/h3-6,9-10H,7-8H2,1-2H3,(H,15,18,22)/t9-,10-/m1/s1.
What are the key properties of N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide?
N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide has a molecular weight of 323.37 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide is sourced from PubChem (CID 2250350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).