[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

C16H20N2O2S2 — CID 7583965

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)SC(=S)N2CCCC2)c1
InChIInChI=1S/C16H20N2O2S2/c1-11(19)13-6-5-7-14(10-13)17-15(20)12(2)22-16(21)18-8-3-4-9-18/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,17,20)/t12-/m0/s1
InChIKeyUFZDQLSCEBEOKS-LBPRGKRZSA-N
MW336.48 g/mol
LogP3.33
Rot. Bonds4

About [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 7583965) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID7583965
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)SC(=S)N2CCCC2)c1
InChIInChI=1S/C16H20N2O2S2/c1-11(19)13-6-5-7-14(10-13)17-15(20)12(2)22-16(21)18-8-3-4-9-18/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,17,20)/t12-/m0/s1
InChIKeyUFZDQLSCEBEOKS-LBPRGKRZSA-N
XLogP3.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7606742
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539552
(2R)-N-(3-acetylphenyl)-2-piperidin-1-ylpropanamide
CID 8894791
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] pyrrolidine-1-carbodithioate
CID 8539528
2-phenylsulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 86928580
1-(3-acetylphenyl)-3-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]urea
CID 94819026
N-(3-acetylphenyl)-2-oxo-2-piperidin-1-ylacetamide
CID 2194073
[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate
CID 8539488
(2S)-N-(3-acetylphenyl)-2-(4-acetylpiperazin-1-ium-1-yl)propanamide
CID 8904387
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539310
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722179
N-(3-acetylphenyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942443

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (CID 7583965) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is CC(=O)c1cccc(NC(=O)[C@H](C)SC(=S)N2CCCC2)c1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is UFZDQLSCEBEOKS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-11(19)13-6-5-7-14(10-13)17-15(20)12(2)22-16(21)18-8-3-4-9-18/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,17,20)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate has a molecular weight of 336.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7583965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).