(2R)-2-isocyano-3-phenyl-1-thiomorpholin-4-ylpropan-1-one

C14H16N2OS — CID 90702551

IUPAC(2R)-2-isocyano-3-phenyl-1-thiomorpholin-4-ylpropan-1-one
SMILES[C-]#[N+][C@H](Cc1ccccc1)C(=O)N1CCSCC1
InChIInChI=1S/C14H16N2OS/c1-15-13(11-12-5-3-2-4-6-12)14(17)16-7-9-18-10-8-16/h2-6,13H,7-11H2/t13-/m1/s1
InChIKeyFIQXGFQWATYLMC-CYBMUJFWSA-N
MW260.36 g/mol
LogP2.09
Rot. Bonds3

About (2R)-2-isocyano-3-phenyl-1-thiomorpholin-4-ylpropan-1-one

(2R)-2-isocyano-3-phenyl-1-thiomorpholin-4-ylpropan-1-one (PubChem CID 90702551) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is (2R)-2-isocyano-3-phenyl-1-thiomorpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-isocyano-3-phenyl-1-thiomorpholin-4-ylpropan-1-one
PubChem CID90702551
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name(2R)-2-isocyano-3-phenyl-1-thiomorpholin-4-ylpropan-1-one
SMILES[C-]#[N+][C@H](Cc1ccccc1)C(=O)N1CCSCC1
InChIInChI=1S/C14H16N2OS/c1-15-13(11-12-5-3-2-4-6-12)14(17)16-7-9-18-10-8-16/h2-6,13H,7-11H2/t13-/m1/s1
InChIKeyFIQXGFQWATYLMC-CYBMUJFWSA-N
XLogP2.09
TPSA24.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxyphenyl)-2-phenyl-1-thiomorpholin-4-ylpropan-1-one
CID 137342713
2-amino-4-phenyl-1-thiomorpholin-4-ylbutan-1-one
CID 114925089
(2S)-2-(cyclohexylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one
CID 66546555
(2S)-2-(3-aminopropylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;dihydrochloride
CID 66546560
[(2S)-2-amino-3-phenylpropanoyl] thiomorpholine-4-carboxylate
CID 90859857
N-(1,2-diphenylethyl)-1,4-thiazepane-4-carboxamide
CID 87000158
(2S)-1-(azetidin-1-yl)-2-hydroxy-3-phenylpropan-1-one
CID 15172767
benzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate
CID 57107304
1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one
CID 134865492
1-(1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
CID 22104386
N-[(2S)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]-2-phenylacetamide
CID 95171633

Frequently Asked Questions

What is the IUPAC name of (2R)-2-isocyano-3-phenyl-1-thiomorpholin-4-ylpropan-1-one?
The IUPAC name of (2R)-2-isocyano-3-phenyl-1-thiomorpholin-4-ylpropan-1-one (CID 90702551) is (2R)-2-isocyano-3-phenyl-1-thiomorpholin-4-ylpropan-1-one.
What is the SMILES notation for (2R)-2-isocyano-3-phenyl-1-thiomorpholin-4-ylpropan-1-one?
The canonical SMILES for (2R)-2-isocyano-3-phenyl-1-thiomorpholin-4-ylpropan-1-one is [C-]#[N+][C@H](Cc1ccccc1)C(=O)N1CCSCC1.
What is the InChIKey of (2R)-2-isocyano-3-phenyl-1-thiomorpholin-4-ylpropan-1-one?
The InChIKey is FIQXGFQWATYLMC-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-15-13(11-12-5-3-2-4-6-12)14(17)16-7-9-18-10-8-16/h2-6,13H,7-11H2/t13-/m1/s1.
What are the key properties of (2R)-2-isocyano-3-phenyl-1-thiomorpholin-4-ylpropan-1-one?
(2R)-2-isocyano-3-phenyl-1-thiomorpholin-4-ylpropan-1-one has a molecular weight of 260.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-isocyano-3-phenyl-1-thiomorpholin-4-ylpropan-1-one is sourced from PubChem (CID 90702551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).