(Z)-2-(methylamino)-3-oxidooxyprop-2-ene-1-thiol;1-methyl-3-[(Z)-2-(methylamino)-3-oxidooxyprop-2-enyl]sulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione

C18H26N4O8S2-2 — CID 158266005

IUPAC(Z)-2-(methylamino)-3-oxidooxyprop-2-ene-1-thiol;1-methyl-3-[(Z)-2-(methylamino)-3-oxidooxyprop-2-enyl]sulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione
SMILESCN/C(=C\O[O-])CS.CN/C(=C\O[O-])CSC1CC(=O)N(C)C1=O.CN1C(=O)C=CC1=O
InChIInChI=1S/C9H14N2O4S.C5H5NO2.C4H9NO2S/c1-10-6(4-15-14)5-16-7-3-8(12)11(2)9(7)13;1-6-4(7)2-3-5(6)8;1-5-4(3-8)2-7-6/h4,7,10,14H,3,5H2,1-2H3;2-3H,1H3;2,5-6,8H,3H2,1H3/p-2/b6-4-;;4-2-
InChIKeyGILGKYKOPKCYHS-YAYITDBCSA-L
MW490.56 g/mol
LogP-2.36
Rot. Bonds8

About (Z)-2-(methylamino)-3-oxidooxyprop-2-ene-1-thiol;1-methyl-3-[(Z)-2-(methylamino)-3-oxidooxyprop-2-enyl]sulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione

(Z)-2-(methylamino)-3-oxidooxyprop-2-ene-1-thiol;1-methyl-3-[(Z)-2-(methylamino)-3-oxidooxyprop-2-enyl]sulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione (PubChem CID 158266005) has the molecular formula C18H26N4O8S2-2 and a molecular weight of 490.56 g/mol. Its IUPAC name is (Z)-2-(methylamino)-3-oxidooxyprop-2-ene-1-thiol;1-methyl-3-[(Z)-2-(methylamino)-3-oxidooxyprop-2-enyl]sulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name(Z)-2-(methylamino)-3-oxidooxyprop-2-ene-1-thiol;1-methyl-3-[(Z)-2-(methylamino)-3-oxidooxyprop-2-enyl]sulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione
PubChem CID158266005
Molecular FormulaC18H26N4O8S2-2
Molecular Weight490.56 g/mol
Exact Mass490.12
IUPAC Name(Z)-2-(methylamino)-3-oxidooxyprop-2-ene-1-thiol;1-methyl-3-[(Z)-2-(methylamino)-3-oxidooxyprop-2-enyl]sulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione
SMILESCN/C(=C\O[O-])CS.CN/C(=C\O[O-])CSC1CC(=O)N(C)C1=O.CN1C(=O)C=CC1=O
InChIInChI=1S/C9H14N2O4S.C5H5NO2.C4H9NO2S/c1-10-6(4-15-14)5-16-7-3-8(12)11(2)9(7)13;1-6-4(7)2-3-5(6)8;1-5-4(3-8)2-7-6/h4,7,10,14H,3,5H2,1-2H3;2-3H,1H3;2,5-6,8H,3H2,1H3/p-2/b6-4-;;4-2-
InChIKeyGILGKYKOPKCYHS-YAYITDBCSA-L
XLogP-2.36
TPSA163.40 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 5-2.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione
CID 160581032
(1-methyl-2,5-dioxopyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
CID 5338468
1-methyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 118351913
acetaldehyde;ethane;4-ethyl-1-methyltriazole;methanamine;methane;methanethiol;N-methylacetamide;N-methylethanimine;methyl formate;methylimino(sulfanylidene)methane;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione;pentane-3-thione
CID 157129423
ethane;1-methyl-3-(methyldisulfanyl)pyrrolidine-2,5-dione
CID 176950350
2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 64916699
3-alumanylsulfanyl-1-methylpyrrolidine-2,5-dione
CID 163606651
4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N'-(6-methyl-5-propan-2-ylheptyl)butanimidamide;6-methyl-5-propan-2-ylheptan-1-amine;N'-(6-methyl-5-propan-2-ylheptyl)-4-sulfanylbutanimidamide;1-methylpyrrole-2,5-dione;thiolan-2-imine
CID 161337691
ethyl 2-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568510
1-methyl-3-(1-sulfanylethylsulfanyl)pyrrolidine-2,5-dione;yttrium
CID 58713838
1-methyl-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)sulfanylpyrrolidine-2,5-dione
CID 163464251
2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 51568509

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(methylamino)-3-oxidooxyprop-2-ene-1-thiol;1-methyl-3-[(Z)-2-(methylamino)-3-oxidooxyprop-2-enyl]sulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione?
The IUPAC name of (Z)-2-(methylamino)-3-oxidooxyprop-2-ene-1-thiol;1-methyl-3-[(Z)-2-(methylamino)-3-oxidooxyprop-2-enyl]sulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione (CID 158266005) is (Z)-2-(methylamino)-3-oxidooxyprop-2-ene-1-thiol;1-methyl-3-[(Z)-2-(methylamino)-3-oxidooxyprop-2-enyl]sulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione.
What is the SMILES notation for (Z)-2-(methylamino)-3-oxidooxyprop-2-ene-1-thiol;1-methyl-3-[(Z)-2-(methylamino)-3-oxidooxyprop-2-enyl]sulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione?
The canonical SMILES for (Z)-2-(methylamino)-3-oxidooxyprop-2-ene-1-thiol;1-methyl-3-[(Z)-2-(methylamino)-3-oxidooxyprop-2-enyl]sulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione is CN/C(=C\O[O-])CS.CN/C(=C\O[O-])CSC1CC(=O)N(C)C1=O.CN1C(=O)C=CC1=O.
What is the InChIKey of (Z)-2-(methylamino)-3-oxidooxyprop-2-ene-1-thiol;1-methyl-3-[(Z)-2-(methylamino)-3-oxidooxyprop-2-enyl]sulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione?
The InChIKey is GILGKYKOPKCYHS-YAYITDBCSA-L. The full InChI is InChI=1S/C9H14N2O4S.C5H5NO2.C4H9NO2S/c1-10-6(4-15-14)5-16-7-3-8(12)11(2)9(7)13;1-6-4(7)2-3-5(6)8;1-5-4(3-8)2-7-6/h4,7,10,14H,3,5H2,1-2H3;2-3H,1H3;2,5-6,8H,3H2,1H3/p-2/b6-4-;;4-2-.
What are the key properties of (Z)-2-(methylamino)-3-oxidooxyprop-2-ene-1-thiol;1-methyl-3-[(Z)-2-(methylamino)-3-oxidooxyprop-2-enyl]sulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione?
(Z)-2-(methylamino)-3-oxidooxyprop-2-ene-1-thiol;1-methyl-3-[(Z)-2-(methylamino)-3-oxidooxyprop-2-enyl]sulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione has a molecular weight of 490.56 g/mol, XLogP of -2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(methylamino)-3-oxidooxyprop-2-ene-1-thiol;1-methyl-3-[(Z)-2-(methylamino)-3-oxidooxyprop-2-enyl]sulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione is sourced from PubChem (CID 158266005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).