prop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate

C14H23N3O3S2 — CID 11717182

IUPACprop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](S)C[C@H]1CNC(=S)N1CCOCC1
InChIInChI=1S/C14H23N3O3S2/c1-2-5-20-14(18)17-10-12(21)8-11(17)9-15-13(22)16-3-6-19-7-4-16/h2,11-12,21H,1,3-10H2,(H,15,22)/t11-,12-/m0/s1
InChIKeyPUYMFSVEZCWJPU-RYUDHWBXSA-N
MW345.49 g/mol
LogP0.89
Rot. Bonds4

About prop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 11717182) has the molecular formula C14H23N3O3S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID11717182
Molecular FormulaC14H23N3O3S2
Molecular Weight345.49 g/mol
Exact Mass345.12
IUPAC Nameprop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](S)C[C@H]1CNC(=S)N1CCOCC1
InChIInChI=1S/C14H23N3O3S2/c1-2-5-20-14(18)17-10-12(21)8-11(17)9-15-13(22)16-3-6-19-7-4-16/h2,11-12,21H,1,3-10H2,(H,15,22)/t11-,12-/m0/s1
InChIKeyPUYMFSVEZCWJPU-RYUDHWBXSA-N
XLogP0.89
TPSA54.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate
CID 59955290
prop-2-enyl (2S,4S)-2-[(pyrrolidine-1-carbothioylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11592252
prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(prop-2-enoxycarbonylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 135533247
prop-2-enyl (2S,4S)-2-[3-(methylamino)-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 57100421
prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 135442283
prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 59048576
prop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 85224532
prop-2-enyl 3-(hydroxymethyl)morpholine-4-carboxylate
CID 19915005
prop-2-enyl (2S,4R)-4-sulfanyl-2-[(E)-2-(1,2-thiazol-3-yl)ethenyl]pyrrolidine-1-carboxylate
CID 101231714
prop-2-enyl (4R,5S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(4-hydroxypiperidine-1-carbothioyl)amino]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11548957
3-O-methyl 4-O-prop-2-enyl morpholine-3,4-dicarboxylate
CID 104774851
N-(2-ethenoxyethyl)morpholine-4-carbothioamide
CID 3029346

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 11717182) is prop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](S)C[C@H]1CNC(=S)N1CCOCC1.
What is the InChIKey of prop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is PUYMFSVEZCWJPU-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H23N3O3S2/c1-2-5-20-14(18)17-10-12(21)8-11(17)9-15-13(22)16-3-6-19-7-4-16/h2,11-12,21H,1,3-10H2,(H,15,22)/t11-,12-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 345.49 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 11717182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).