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

C48H120N12O8S4 — CID 157129423

IUPACacetaldehyde;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
SMILESC.C.C.C.C.C.C.C.C/C=N/C.CC.CC=O.CCC(=S)CC.CCc1cn(C)nn1.CN.CN.CN.CN.CN1C(=O)C=CC1=O.CN=C=S.CNC(C)=O.COC=O.CS.CSC1CC(=O)N(C)C1=O
InChIInChI=1S/C6H9NO2S.C5H9N3.C5H5NO2.C5H10S.C3H7NO.C3H7N.C2H3NS.C2H4O2.C2H4O.C2H6.4CH5N.CH4S.8CH4/c1-7-5(8)3-4(10-2)6(7)9;1-3-5-4-8(2)7-6-5;1-6-4(7)2-3-5(6)8;1-3-5(6)4-2;1-3(5)4-2;1-3-4-2;1-3-2-4;1-4-2-3;1-2-3;6*1-2;;;;;;;;/h4H,3H2,1-2H3;4H,3H2,1-2H3;2-3H,1H3;3-4H2,1-2H3;1-2H3,(H,4,5);3H,1-2H3;1H3;2H,1H3;2H,1H3;1-2H3;4*2H2,1H3;2H,1H3;8*1H4/b;;;;;4-3+;;;;;;;;;;;;;;;;;
InChIKeyAIWRLAGBLDJRKR-SXOPJIADSA-N
MW1121.83 g/mol
LogP8.33
Rot. Bonds5

About 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

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 (PubChem CID 157129423) has the molecular formula C48H120N12O8S4 and a molecular weight of 1121.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetaldehyde;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
PubChem CID157129423
Molecular FormulaC48H120N12O8S4
Molecular Weight1121.83 g/mol
Exact Mass1120.82
IUPAC Nameacetaldehyde;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
SMILESC.C.C.C.C.C.C.C.C/C=N/C.CC.CC=O.CCC(=S)CC.CCc1cn(C)nn1.CN.CN.CN.CN.CN1C(=O)C=CC1=O.CN=C=S.CNC(C)=O.COC=O.CS.CSC1CC(=O)N(C)C1=O
InChIInChI=1S/C6H9NO2S.C5H9N3.C5H5NO2.C5H10S.C3H7NO.C3H7N.C2H3NS.C2H4O2.C2H4O.C2H6.4CH5N.CH4S.8CH4/c1-7-5(8)3-4(10-2)6(7)9;1-3-5-4-8(2)7-6-5;1-6-4(7)2-3-5(6)8;1-3-5(6)4-2;1-3(5)4-2;1-3-4-2;1-3-2-4;1-4-2-3;1-2-3;6*1-2;;;;;;;;/h4H,3H2,1-2H3;4H,3H2,1-2H3;2-3H,1H3;3-4H2,1-2H3;1-2H3,(H,4,5);3H,1-2H3;1H3;2H,1H3;2H,1H3;1-2H3;4*2H2,1H3;2H,1H3;8*1H4/b;;;;;4-3+;;;;;;;;;;;;;;;;;
InChIKeyAIWRLAGBLDJRKR-SXOPJIADSA-N
XLogP8.33
TPSA306.74 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001121.83
LogP ≤ 58.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione
CID 160581032
(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
ethane;4-ethyl-1-methyltriazole
CID 143593274
1-methyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 118351913
bis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol
CID 161259143
(1-methyltriazol-4-yl)methyl acetate
CID 89224817
1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;N-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]acetamide;3-methylsulfanyl-1-(2-oxopropyl)pyrrolidine-2,5-dione
CID 159615152
sodium;6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide;methanamine;methanethiol;N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;(2-nitro-4-oxidoperoxysulfanylphenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 157218602
(1-methyl-2,5-dioxopyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
CID 5338468
methanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione
CID 158574620
methanamine;1-methylpyrrole-2,5-dione;propan-2-one
CID 91192658
(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 122532298

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.C.C.C.C.C/C=N/C.CC.CC=O.CCC(=S)CC.CCc1cn(C)nn1.CN.CN.CN.CN.CN1C(=O)C=CC1=O.CN=C=S.CNC(C)=O.COC=O.CS.CSC1CC(=O)N(C)C1=O.
What is the InChIKey of 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?
The InChIKey is AIWRLAGBLDJRKR-SXOPJIADSA-N. The full InChI is InChI=1S/C6H9NO2S.C5H9N3.C5H5NO2.C5H10S.C3H7NO.C3H7N.C2H3NS.C2H4O2.C2H4O.C2H6.4CH5N.CH4S.8CH4/c1-7-5(8)3-4(10-2)6(7)9;1-3-5-4-8(2)7-6-5;1-6-4(7)2-3-5(6)8;1-3-5(6)4-2;1-3(5)4-2;1-3-4-2;1-3-2-4;1-4-2-3;1-2-3;6*1-2;;;;;;;;/h4H,3H2,1-2H3;4H,3H2,1-2H3;2-3H,1H3;3-4H2,1-2H3;1-2H3,(H,4,5);3H,1-2H3;1H3;2H,1H3;2H,1H3;1-2H3;4*2H2,1H3;2H,1H3;8*1H4/b;;;;;4-3+;;;;;;;;;;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1121.83 g/mol, XLogP of 8.33, 5 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157129423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).