S-[4-(difluoromethyl)phenyl] 2-[[(2R)-2-aminopropanoyl]amino]ethanethioate

C12H14F2N2O2S — CID 57396738

IUPACS-[4-(difluoromethyl)phenyl] 2-[[(2R)-2-aminopropanoyl]amino]ethanethioate
SMILESC[C@@H](N)C(=O)NCC(=O)Sc1ccc(C(F)F)cc1
InChIInChI=1S/C12H14F2N2O2S/c1-7(15)12(18)16-6-10(17)19-9-4-2-8(3-5-9)11(13)14/h2-5,7,11H,6,15H2,1H3,(H,16,18)/t7-/m1/s1
InChIKeyKMQQDZMYPGROGZ-SSDOTTSWSA-N
MW288.32 g/mol
LogP1.71
Rot. Bonds5

About S-[4-(difluoromethyl)phenyl] 2-[[(2R)-2-aminopropanoyl]amino]ethanethioate

S-[4-(difluoromethyl)phenyl] 2-[[(2R)-2-aminopropanoyl]amino]ethanethioate (PubChem CID 57396738) has the molecular formula C12H14F2N2O2S and a molecular weight of 288.32 g/mol. Its IUPAC name is S-[4-(difluoromethyl)phenyl] 2-[[(2R)-2-aminopropanoyl]amino]ethanethioate.

Molecular Properties

Compound NameS-[4-(difluoromethyl)phenyl] 2-[[(2R)-2-aminopropanoyl]amino]ethanethioate
PubChem CID57396738
Molecular FormulaC12H14F2N2O2S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC NameS-[4-(difluoromethyl)phenyl] 2-[[(2R)-2-aminopropanoyl]amino]ethanethioate
SMILESC[C@@H](N)C(=O)NCC(=O)Sc1ccc(C(F)F)cc1
InChIInChI=1S/C12H14F2N2O2S/c1-7(15)12(18)16-6-10(17)19-9-4-2-8(3-5-9)11(13)14/h2-5,7,11H,6,15H2,1H3,(H,16,18)/t7-/m1/s1
InChIKeyKMQQDZMYPGROGZ-SSDOTTSWSA-N
XLogP1.71
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[4-(difluoromethyl)phenyl] 2-[[(2R)-2-aminopropanoyl]amino]ethanethioate with MolForge

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Related Compounds

NMDA receptor modulator 3
CID 163408779
5-[[4-(Difluoromethyl)phenyl]sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione
CID 166951520
3-[(4-methylphenyl)sulfanyl]-N-(propan-2-yl)propanamide
CID 848239
N-cyclopropyl-2-[(4-methylphenyl)sulfanyl]acetamide
CID 974968
N-cyclopropyl-2-[(4-methylphenyl)sulfanyl]propanamide
CID 2948463
Acetamide, N-(2-(dimethylamino)ethyl)-2-((4-methylphenyl)thio)-, monohydrochloride
CID 215517
N-cyclopropyl-3-[(4-methylphenyl)sulfanyl]propanamide
CID 900672
N-(1-isopropyl-2-methylpropyl)-3-[(4-methylphenyl)sulfanyl]propanamide
CID 1796074
N-butan-2-yl-3-(4-methylphenyl)sulfanylpropanamide
CID 3420635
N-[2-(dimethylamino)ethyl]-2-[(4-methylphenyl)sulfanyl]acetamide
CID 215518
d-Alanyl-2-[[4-(difluoromethyl)phenyl]thio]-glycine
CID 129661102
Boc-Ala-Cys(Ph(4-CF3))-OMe
CID 146165370

Frequently Asked Questions

What is the IUPAC name of S-[4-(difluoromethyl)phenyl] 2-[[(2R)-2-aminopropanoyl]amino]ethanethioate?
The IUPAC name of S-[4-(difluoromethyl)phenyl] 2-[[(2R)-2-aminopropanoyl]amino]ethanethioate (CID 57396738) is S-[4-(difluoromethyl)phenyl] 2-[[(2R)-2-aminopropanoyl]amino]ethanethioate.
What is the SMILES notation for S-[4-(difluoromethyl)phenyl] 2-[[(2R)-2-aminopropanoyl]amino]ethanethioate?
The canonical SMILES for S-[4-(difluoromethyl)phenyl] 2-[[(2R)-2-aminopropanoyl]amino]ethanethioate is C[C@@H](N)C(=O)NCC(=O)Sc1ccc(C(F)F)cc1.
What is the InChIKey of S-[4-(difluoromethyl)phenyl] 2-[[(2R)-2-aminopropanoyl]amino]ethanethioate?
The InChIKey is KMQQDZMYPGROGZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14F2N2O2S/c1-7(15)12(18)16-6-10(17)19-9-4-2-8(3-5-9)11(13)14/h2-5,7,11H,6,15H2,1H3,(H,16,18)/t7-/m1/s1.
What are the key properties of S-[4-(difluoromethyl)phenyl] 2-[[(2R)-2-aminopropanoyl]amino]ethanethioate?
S-[4-(difluoromethyl)phenyl] 2-[[(2R)-2-aminopropanoyl]amino]ethanethioate has a molecular weight of 288.32 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(difluoromethyl)phenyl] 2-[[(2R)-2-aminopropanoyl]amino]ethanethioate is sourced from PubChem (CID 57396738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).