(3R)-N,N-dimethyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropanethioamide

C15H17NO2S — CID 102137996

IUPAC(3R)-N,N-dimethyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropanethioamide
SMILESCN(C)C(=S)C[C@H](c1ccccc1)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C15H17NO2S/c1-16(2)14(19)10-12(11-6-4-3-5-7-11)13-8-9-15(17)18-13/h3-9,12-13H,10H2,1-2H3/t12-,13+/m1/s1
InChIKeyYMQPGUXDIXMAAJ-OLZOCXBDSA-N
MW275.37 g/mol
LogP2.53
Rot. Bonds4

About (3R)-N,N-dimethyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropanethioamide

(3R)-N,N-dimethyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropanethioamide (PubChem CID 102137996) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is (3R)-N,N-dimethyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropanethioamide.

Molecular Properties

Compound Name(3R)-N,N-dimethyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropanethioamide
PubChem CID102137996
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name(3R)-N,N-dimethyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropanethioamide
SMILESCN(C)C(=S)C[C@H](c1ccccc1)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C15H17NO2S/c1-16(2)14(19)10-12(11-6-4-3-5-7-11)13-8-9-15(17)18-13/h3-9,12-13H,10H2,1-2H3/t12-,13+/m1/s1
InChIKeyYMQPGUXDIXMAAJ-OLZOCXBDSA-N
XLogP2.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N,N-dibenzyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-pyridin-3-ylpropanethioamide
CID 134949956
(2S)-2-[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-2H-furan-5-one
CID 54671653
2-(2-fluoro-1-hydroxy-2-phenylethyl)-3-methyl-2,3-dihydropyran-6-one
CID 129252172
(2R)-2-[(S)-(2-hydroxyanilino)-phenylmethyl]-2H-furan-5-one
CID 100993377
(2R)-2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-2H-furan-5-one
CID 102201918
(2R)-2-(1,2-dihydroxy-2-phenylethyl)-3-hydroxy-2,3-dihydropyran-6-one
CID 138113869
benzyl N-[(S)-[(2S)-5-oxo-2H-furan-2-yl]-phenylmethyl]carbamate
CID 15174177
(2S)-2-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-2H-furan-5-one
CID 102159683
(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-hydroxy-2,3-dihydropyran-6-one
CID 72705497
(2R)-2-[[[(1S)-1-phenylethyl]amino]methyl]-2H-furan-5-one
CID 135026714
(2R)-2-[(1R)-1-hydroxyhexyl]-2H-furan-5-one
CID 12733520
[(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate
CID 46189048

Frequently Asked Questions

What is the IUPAC name of (3R)-N,N-dimethyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropanethioamide?
The IUPAC name of (3R)-N,N-dimethyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropanethioamide (CID 102137996) is (3R)-N,N-dimethyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropanethioamide.
What is the SMILES notation for (3R)-N,N-dimethyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropanethioamide?
The canonical SMILES for (3R)-N,N-dimethyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropanethioamide is CN(C)C(=S)C[C@H](c1ccccc1)[C@@H]1C=CC(=O)O1.
What is the InChIKey of (3R)-N,N-dimethyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropanethioamide?
The InChIKey is YMQPGUXDIXMAAJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-16(2)14(19)10-12(11-6-4-3-5-7-11)13-8-9-15(17)18-13/h3-9,12-13H,10H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (3R)-N,N-dimethyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropanethioamide?
(3R)-N,N-dimethyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropanethioamide has a molecular weight of 275.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N,N-dimethyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropanethioamide is sourced from PubChem (CID 102137996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).