(2S,3R)-N-(3-fluorophenyl)-2,3-dimethylthiomorpholine-4-carboxamide

C13H17FN2OS — CID 96503644

IUPAC(2S,3R)-N-(3-fluorophenyl)-2,3-dimethylthiomorpholine-4-carboxamide
SMILESC[C@@H]1SCCN(C(=O)Nc2cccc(F)c2)[C@@H]1C
InChIInChI=1S/C13H17FN2OS/c1-9-10(2)18-7-6-16(9)13(17)15-12-5-3-4-11(14)8-12/h3-5,8-10H,6-7H2,1-2H3,(H,15,17)/t9-,10+/m1/s1
InChIKeyAFDLCGJLRSYSAC-ZJUUUORDSA-N
MW268.36 g/mol
LogP3.18
Rot. Bonds1

About (2S,3R)-N-(3-fluorophenyl)-2,3-dimethylthiomorpholine-4-carboxamide

(2S,3R)-N-(3-fluorophenyl)-2,3-dimethylthiomorpholine-4-carboxamide (PubChem CID 96503644) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is (2S,3R)-N-(3-fluorophenyl)-2,3-dimethylthiomorpholine-4-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-(3-fluorophenyl)-2,3-dimethylthiomorpholine-4-carboxamide
PubChem CID96503644
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name(2S,3R)-N-(3-fluorophenyl)-2,3-dimethylthiomorpholine-4-carboxamide
SMILESC[C@@H]1SCCN(C(=O)Nc2cccc(F)c2)[C@@H]1C
InChIInChI=1S/C13H17FN2OS/c1-9-10(2)18-7-6-16(9)13(17)15-12-5-3-4-11(14)8-12/h3-5,8-10H,6-7H2,1-2H3,(H,15,17)/t9-,10+/m1/s1
InChIKeyAFDLCGJLRSYSAC-ZJUUUORDSA-N
XLogP3.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-N-(3-fluorophenyl)-2,3-dimethylthiomorpholine-4-carboxamide
CID 96503646
N-(3-fluorophenyl)-2-(5-methylthiophen-2-yl)-1,3-thiazolidine-3-carboxamide
CID 3329326
N-(3-fluorophenyl)-2-(4-methylphenyl)-1,3-thiazolidine-3-carboxamide
CID 122330402
(2S,3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-2,3-dimethylthiomorpholine-4-carboxamide
CID 97232295
1-[(3-fluorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79363795
2-(4-bromophenyl)-N-(3-fluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 122328956
N-(3-fluorophenyl)-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 122330644
(2R,3S)-2,3-dimethyl-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-4-carboxamide
CID 97022624
(2S,3R)-2,3-dimethyl-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-4-carboxamide
CID 97022621
(2R)-2-methyl-N-(3-methylphenyl)-1,3-thiazolidine-3-carboxamide
CID 35526941
4-amino-N-(3-fluorophenyl)-2-methylpiperidine-1-carboxamide
CID 115312295
(3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide
CID 172646365

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(3-fluorophenyl)-2,3-dimethylthiomorpholine-4-carboxamide?
The IUPAC name of (2S,3R)-N-(3-fluorophenyl)-2,3-dimethylthiomorpholine-4-carboxamide (CID 96503644) is (2S,3R)-N-(3-fluorophenyl)-2,3-dimethylthiomorpholine-4-carboxamide.
What is the SMILES notation for (2S,3R)-N-(3-fluorophenyl)-2,3-dimethylthiomorpholine-4-carboxamide?
The canonical SMILES for (2S,3R)-N-(3-fluorophenyl)-2,3-dimethylthiomorpholine-4-carboxamide is C[C@@H]1SCCN(C(=O)Nc2cccc(F)c2)[C@@H]1C.
What is the InChIKey of (2S,3R)-N-(3-fluorophenyl)-2,3-dimethylthiomorpholine-4-carboxamide?
The InChIKey is AFDLCGJLRSYSAC-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-9-10(2)18-7-6-16(9)13(17)15-12-5-3-4-11(14)8-12/h3-5,8-10H,6-7H2,1-2H3,(H,15,17)/t9-,10+/m1/s1.
What are the key properties of (2S,3R)-N-(3-fluorophenyl)-2,3-dimethylthiomorpholine-4-carboxamide?
(2S,3R)-N-(3-fluorophenyl)-2,3-dimethylthiomorpholine-4-carboxamide has a molecular weight of 268.36 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-(3-fluorophenyl)-2,3-dimethylthiomorpholine-4-carboxamide is sourced from PubChem (CID 96503644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).