prop-2-enyl (2S,4S)-2-[[amino(5,6-dihydro-4H-pyrimidin-1-yl)methylidene]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate

C14H21N5O3S — CID 11688672

IUPACprop-2-enyl (2S,4S)-2-[[amino(5,6-dihydro-4H-pyrimidin-1-yl)methylidene]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](S)C[C@H]1C(=O)/N=C(\N)N1C=NCCC1
InChIInChI=1S/C14H21N5O3S/c1-2-6-22-14(21)19-8-10(23)7-11(19)12(20)17-13(15)18-5-3-4-16-9-18/h2,9-11,23H,1,3-8H2,(H2,15,17,20)/t10-,11-/m0/s1
InChIKeyFOQUZOHQULZUEO-QWRGUYRKSA-N
MW339.42 g/mol
LogP0.26
Rot. Bonds3

About prop-2-enyl (2S,4S)-2-[[amino(5,6-dihydro-4H-pyrimidin-1-yl)methylidene]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-2-[[amino(5,6-dihydro-4H-pyrimidin-1-yl)methylidene]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 11688672) has the molecular formula C14H21N5O3S and a molecular weight of 339.42 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-2-[[amino(5,6-dihydro-4H-pyrimidin-1-yl)methylidene]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-2-[[amino(5,6-dihydro-4H-pyrimidin-1-yl)methylidene]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID11688672
Molecular FormulaC14H21N5O3S
Molecular Weight339.42 g/mol
Exact Mass339.14
IUPAC Nameprop-2-enyl (2S,4S)-2-[[amino(5,6-dihydro-4H-pyrimidin-1-yl)methylidene]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](S)C[C@H]1C(=O)/N=C(\N)N1C=NCCC1
InChIInChI=1S/C14H21N5O3S/c1-2-6-22-14(21)19-8-10(23)7-11(19)12(20)17-13(15)18-5-3-4-16-9-18/h2,9-11,23H,1,3-8H2,(H2,15,17,20)/t10-,11-/m0/s1
InChIKeyFOQUZOHQULZUEO-QWRGUYRKSA-N
XLogP0.26
TPSA100.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2S,4S)-2-[2-[(prop-2-enoxycarbonylamino)methylideneamino]ethylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 11773542
prop-2-enyl (2S,4S)-2-[[amino-(4-hydroxypiperidin-1-yl)methylidene]carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11585201
prop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 57289162
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-(prop-2-enoxycarbonylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 135533247
bis(prop-2-enyl) (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 139678210
prop-2-enyl (2S,4R)-4-sulfanyl-2-[(E)-2-(1,2-thiazol-3-yl)ethenyl]pyrrolidine-1-carboxylate
CID 101231714
prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 135442283
prop-2-enyl 3-oxo-5-(1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl)pyrazolidine-1-carboxylate
CID 19918186
prop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 11717182
prop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 85224532
dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate
CID 59955290

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-2-[[amino(5,6-dihydro-4H-pyrimidin-1-yl)methylidene]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-2-[[amino(5,6-dihydro-4H-pyrimidin-1-yl)methylidene]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 11688672) is prop-2-enyl (2S,4S)-2-[[amino(5,6-dihydro-4H-pyrimidin-1-yl)methylidene]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-2-[[amino(5,6-dihydro-4H-pyrimidin-1-yl)methylidene]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-2-[[amino(5,6-dihydro-4H-pyrimidin-1-yl)methylidene]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](S)C[C@H]1C(=O)/N=C(\N)N1C=NCCC1.
What is the InChIKey of prop-2-enyl (2S,4S)-2-[[amino(5,6-dihydro-4H-pyrimidin-1-yl)methylidene]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is FOQUZOHQULZUEO-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H21N5O3S/c1-2-6-22-14(21)19-8-10(23)7-11(19)12(20)17-13(15)18-5-3-4-16-9-18/h2,9-11,23H,1,3-8H2,(H2,15,17,20)/t10-,11-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-2-[[amino(5,6-dihydro-4H-pyrimidin-1-yl)methylidene]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-2-[[amino(5,6-dihydro-4H-pyrimidin-1-yl)methylidene]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 0.26, 3 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-[[amino(5,6-dihydro-4H-pyrimidin-1-yl)methylidene]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 11688672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).