[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate

C14H19FN2OS2 — CID 9103670

IUPAC[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate
SMILESC[C@@H](SC(=S)N(C)C)C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2OS2/c1-9(11-5-7-12(15)8-6-11)16-13(18)10(2)20-14(19)17(3)4/h5-10H,1-4H3,(H,16,18)/t9-,10-/m1/s1
InChIKeyQLABZVIUOLFPNH-NXEZZACHSA-N
MW314.45 g/mol
LogP2.97
Rot. Bonds4

About [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate

[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate (PubChem CID 9103670) has the molecular formula C14H19FN2OS2 and a molecular weight of 314.45 g/mol. Its IUPAC name is [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate
PubChem CID9103670
Molecular FormulaC14H19FN2OS2
Molecular Weight314.45 g/mol
Exact Mass314.09
IUPAC Name[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate
SMILESC[C@@H](SC(=S)N(C)C)C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2OS2/c1-9(11-5-7-12(15)8-6-11)16-13(18)10(2)20-14(19)17(3)4/h5-10H,1-4H3,(H,16,18)/t9-,10-/m1/s1
InChIKeyQLABZVIUOLFPNH-NXEZZACHSA-N
XLogP2.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7915867
2-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 81349591
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 51139785
4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 100647093
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785107
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-naphthalen-2-ylsulfanylpropanamide
CID 7402963
(2R)-2-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 81349306
2-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 81348111
1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-methylurea
CID 115603501
2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 81347208
(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7675728
3-[[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119911512

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate?
The IUPAC name of [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate (CID 9103670) is [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate is C[C@@H](SC(=S)N(C)C)C(=O)N[C@H](C)c1ccc(F)cc1.
What is the InChIKey of [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate?
The InChIKey is QLABZVIUOLFPNH-NXEZZACHSA-N. The full InChI is InChI=1S/C14H19FN2OS2/c1-9(11-5-7-12(15)8-6-11)16-13(18)10(2)20-14(19)17(3)4/h5-10H,1-4H3,(H,16,18)/t9-,10-/m1/s1.
What are the key properties of [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate?
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate has a molecular weight of 314.45 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 9103670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).