2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide

C14H17ClN2O2S — CID 695632

IUPAC2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide
SMILESC[C@H]1CN(C(=S)NC(=O)c2ccccc2Cl)C[C@H](C)O1
InChIInChI=1S/C14H17ClN2O2S/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-/m0/s1
InChIKeyJUQBSNGPFMIQBC-UWVGGRQHSA-N
MW312.82 g/mol
LogP2.46
Rot. Bonds1

About 2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide

2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide (PubChem CID 695632) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide
PubChem CID695632
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide
SMILESC[C@H]1CN(C(=S)NC(=O)c2ccccc2Cl)C[C@H](C)O1
InChIInChI=1S/C14H17ClN2O2S/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-/m0/s1
InChIKeyJUQBSNGPFMIQBC-UWVGGRQHSA-N
XLogP2.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 52.46
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

N-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-fluorobenzamide
CID 895687
N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide
CID 886437
(2-chlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 3516702
2-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzamide
CID 18135466
2-chloro-N-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 98596036
N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide
CID 18823179
(2-amino-3-chlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 113331638
N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide
CID 2250350
N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide
CID 1242393
2-chloro-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]benzamide
CID 51941813
2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide
CID 3775854
[2-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 23968528

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide?
The IUPAC name of 2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide (CID 695632) is 2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide is C[C@H]1CN(C(=S)NC(=O)c2ccccc2Cl)C[C@H](C)O1.
What is the InChIKey of 2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide?
The InChIKey is JUQBSNGPFMIQBC-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/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-/m0/s1.
What are the key properties of 2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide?
2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide has a molecular weight of 312.82 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide is sourced from PubChem (CID 695632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).