[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

C16H21FN2OS2 — CID 7915867

IUPAC[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESC[C@@H](SC(=S)N1CCCC1)C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2OS2/c1-11(13-5-7-14(17)8-6-13)18-15(20)12(2)22-16(21)19-9-3-4-10-19/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,18,20)/t11-,12-/m1/s1
InChIKeyQPDJGCBQZRPHAU-VXGBXAGGSA-N
MW340.49 g/mol
LogP3.51
Rot. Bonds4

About [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 7915867) has the molecular formula C16H21FN2OS2 and a molecular weight of 340.49 g/mol. Its IUPAC name is [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID7915867
Molecular FormulaC16H21FN2OS2
Molecular Weight340.49 g/mol
Exact Mass340.11
IUPAC Name[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESC[C@@H](SC(=S)N1CCCC1)C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2OS2/c1-11(13-5-7-14(17)8-6-13)18-15(20)12(2)22-16(21)19-9-3-4-10-19/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,18,20)/t11-,12-/m1/s1
InChIKeyQPDJGCBQZRPHAU-VXGBXAGGSA-N
XLogP3.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.51
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] N,N-dimethylcarbamodithioate
CID 9103670
N-[1-(4-fluorophenyl)ethyl]cyclohexanecarboxamide
CID 46763137
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539552
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 51139785
1-(azepan-1-yl)-2-[1-(4-fluorophenyl)ethylamino]propan-1-one
CID 60676626
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-piperidin-1-ylethanone
CID 81347710
1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
CID 72860619
1-[3-(azepane-1-carbonyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]urea
CID 97436456
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7583965
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539586
2-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 81349591
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-naphthalen-2-ylsulfanylpropanamide
CID 7402963

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (CID 7915867) is [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is C[C@@H](SC(=S)N1CCCC1)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] pyrrolidine-1-carbodithioate?
The InChIKey is QPDJGCBQZRPHAU-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H21FN2OS2/c1-11(13-5-7-14(17)8-6-13)18-15(20)12(2)22-16(21)19-9-3-4-10-19/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,18,20)/t11-,12-/m1/s1.
What are the key properties of [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate has a molecular weight of 340.49 g/mol, XLogP of 3.51, 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] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7915867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).