2-diethoxyphosphoryl-2,2-difluoro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]ethanethioamide

C15H22F2NO4PS — CID 101182631

IUPAC2-diethoxyphosphoryl-2,2-difluoro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]ethanethioamide
SMILESCCOP(=O)(OCC)C(F)(F)C(=S)N[C@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H22F2NO4PS/c1-4-21-23(20,22-5-2)15(16,17)14(24)18-11(3)13(19)12-9-7-6-8-10-12/h6-11,13,19H,4-5H2,1-3H3,(H,18,24)/t11-,13-/m1/s1
InChIKeyHSMAEOWVRUPQJH-DGCLKSJQSA-N
MW381.38 g/mol
LogP3.88
Rot. Bonds9

About 2-diethoxyphosphoryl-2,2-difluoro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]ethanethioamide

2-diethoxyphosphoryl-2,2-difluoro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]ethanethioamide (PubChem CID 101182631) has the molecular formula C15H22F2NO4PS and a molecular weight of 381.38 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-2,2-difluoro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]ethanethioamide.

Molecular Properties

Compound Name2-diethoxyphosphoryl-2,2-difluoro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]ethanethioamide
PubChem CID101182631
Molecular FormulaC15H22F2NO4PS
Molecular Weight381.38 g/mol
Exact Mass381.10
IUPAC Name2-diethoxyphosphoryl-2,2-difluoro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]ethanethioamide
SMILESCCOP(=O)(OCC)C(F)(F)C(=S)N[C@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H22F2NO4PS/c1-4-21-23(20,22-5-2)15(16,17)14(24)18-11(3)13(19)12-9-7-6-8-10-12/h6-11,13,19H,4-5H2,1-3H3,(H,18,24)/t11-,13-/m1/s1
InChIKeyHSMAEOWVRUPQJH-DGCLKSJQSA-N
XLogP3.88
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-N-(1-hydroxy-1-phenylpropan-2-yl)-2-oxopropanamide
CID 19783022
(1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine
CID 124518457
2-[diethoxyphosphoryl(methyl)amino]-1-phenylpropan-1-ol
CID 66624386
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-phenoxyacetamide
CID 10891430
N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide
CID 15210216
N-[(1R,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide
CID 135065542
1-phenyl-2-(1-phenylpropylamino)propan-1-ol
CID 12999293
1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea
CID 86049845
methyl (2S,3S)-2-(diethoxyphosphorylmethyl)-3-hydroxy-3-phenylpropanoate
CID 101491715
(2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-3-phenylmethoxypropanamide
CID 134936429
4-benzoyl-N-(1-hydroxy-1-phenylpropan-2-yl)benzamide
CID 154861680
(1R,2R)-2-diethoxyphosphoryl-1-phenyl-2-phenylmethoxyethanol
CID 102333800

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-2,2-difluoro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]ethanethioamide?
The IUPAC name of 2-diethoxyphosphoryl-2,2-difluoro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]ethanethioamide (CID 101182631) is 2-diethoxyphosphoryl-2,2-difluoro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]ethanethioamide.
What is the SMILES notation for 2-diethoxyphosphoryl-2,2-difluoro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]ethanethioamide?
The canonical SMILES for 2-diethoxyphosphoryl-2,2-difluoro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]ethanethioamide is CCOP(=O)(OCC)C(F)(F)C(=S)N[C@H](C)[C@@H](O)c1ccccc1.
What is the InChIKey of 2-diethoxyphosphoryl-2,2-difluoro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]ethanethioamide?
The InChIKey is HSMAEOWVRUPQJH-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H22F2NO4PS/c1-4-21-23(20,22-5-2)15(16,17)14(24)18-11(3)13(19)12-9-7-6-8-10-12/h6-11,13,19H,4-5H2,1-3H3,(H,18,24)/t11-,13-/m1/s1.
What are the key properties of 2-diethoxyphosphoryl-2,2-difluoro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]ethanethioamide?
2-diethoxyphosphoryl-2,2-difluoro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]ethanethioamide has a molecular weight of 381.38 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-2,2-difluoro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]ethanethioamide is sourced from PubChem (CID 101182631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).