N-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-fluorobenzamide

C14H17FN2O2S — CID 895687

IUPACN-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-fluorobenzamide
SMILESC[C@@H]1CN(C(=S)NC(=O)c2ccccc2F)C[C@H](C)O1
InChIInChI=1S/C14H17FN2O2S/c1-9-7-17(8-10(2)19-9)14(20)16-13(18)11-5-3-4-6-12(11)15/h3-6,9-10H,7-8H2,1-2H3,(H,16,18,20)/t9-,10+
InChIKeyMQGNXEBWMCNSAR-AOOOYVTPSA-N
MW296.37 g/mol
LogP1.95
Rot. Bonds1

About N-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-fluorobenzamide

N-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-fluorobenzamide (PubChem CID 895687) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is N-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-fluorobenzamide
PubChem CID895687
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC NameN-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-fluorobenzamide
SMILESC[C@@H]1CN(C(=S)NC(=O)c2ccccc2F)C[C@H](C)O1
InChIInChI=1S/C14H17FN2O2S/c1-9-7-17(8-10(2)19-9)14(20)16-13(18)11-5-3-4-6-12(11)15/h3-6,9-10H,7-8H2,1-2H3,(H,16,18,20)/t9-,10+
InChIKeyMQGNXEBWMCNSAR-AOOOYVTPSA-N
XLogP1.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide
CID 695632
N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide
CID 886437
N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide
CID 18823179
ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231059
N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide
CID 2250350
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-fluorobenzamide
CID 51152550
N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide
CID 1242393
[2-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 23968528
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(2-fluorophenyl)-2-methylpropan-1-one
CID 104960593
(2-chlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 3516702
2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906400
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(2-fluoro-3-methylphenyl)methanone
CID 103933005

Frequently Asked Questions

What is the IUPAC name of N-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-fluorobenzamide?
The IUPAC name of N-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-fluorobenzamide (CID 895687) is N-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-fluorobenzamide is C[C@@H]1CN(C(=S)NC(=O)c2ccccc2F)C[C@H](C)O1.
What is the InChIKey of N-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-fluorobenzamide?
The InChIKey is MQGNXEBWMCNSAR-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c1-9-7-17(8-10(2)19-9)14(20)16-13(18)11-5-3-4-6-12(11)15/h3-6,9-10H,7-8H2,1-2H3,(H,16,18,20)/t9-,10+.
What are the key properties of N-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-fluorobenzamide?
N-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-fluorobenzamide has a molecular weight of 296.37 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-fluorobenzamide is sourced from PubChem (CID 895687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).