acetaldehyde;N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide;1-ethylpyrrole-2,5-dione;methane;4-methylbenzaldehyde;N-(4-methylphenyl)-2-(pyridin-2-yldisulfanyl)acetamide;1-(4-methylphenyl)pyrrole-2,5-dione;N-methyl-2-pyridin-2-ylsulfanylacetamide;1-methylpyrrole-2,5-dione;propanal

C69H87N9O12S5 — CID 161094302

IUPACacetaldehyde;N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide;1-ethylpyrrole-2,5-dione;methane;4-methylbenzaldehyde;N-(4-methylphenyl)-2-(pyridin-2-yldisulfanyl)acetamide;1-(4-methylphenyl)pyrrole-2,5-dione;N-methyl-2-pyridin-2-ylsulfanylacetamide;1-methylpyrrole-2,5-dione;propanal
SMILESC.C.C.CC=O.CCC=O.CCN(C=O)CSSc1ccccn1.CCN1C(=O)C=CC1=O.CN1C(=O)C=CC1=O.CNC(=O)CSc1ccccn1.Cc1ccc(C=O)cc1.Cc1ccc(N2C(=O)C=CC2=O)cc1.Cc1ccc(NC(=O)CSSc2ccccn2)cc1
InChIInChI=1S/C14H14N2OS2.C11H9NO2.C9H12N2OS2.C8H10N2OS.C8H8O.C6H7NO2.C5H5NO2.C3H6O.C2H4O.3CH4/c1-11-5-7-12(8-6-11)16-13(17)10-18-19-14-4-2-3-9-15-14;1-8-2-4-9(5-3-8)12-10(13)6-7-11(12)14;1-2-11(7-12)8-13-14-9-5-3-4-6-10-9;1-9-7(11)6-12-8-4-2-3-5-10-8;1-7-2-4-8(6-9)5-3-7;1-2-7-5(8)3-4-6(7)9;1-6-4(7)2-3-5(6)8;1-2-3-4;1-2-3;;;/h2-9H,10H2,1H3,(H,16,17);2-7H,1H3;3-7H,2,8H2,1H3;2-5H,6H2,1H3,(H,9,11);2-6H,1H3;3-4H,2H2,1H3;2-3H,1H3;3H,2H2,1H3;2H,1H3;3*1H4
InChIKeyUHOXQWIKYJHLFP-UHFFFAOYSA-N
MW1394.84 g/mol
LogP12.36
Rot. Bonds18

About acetaldehyde;N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide;1-ethylpyrrole-2,5-dione;methane;4-methylbenzaldehyde;N-(4-methylphenyl)-2-(pyridin-2-yldisulfanyl)acetamide;1-(4-methylphenyl)pyrrole-2,5-dione;N-methyl-2-pyridin-2-ylsulfanylacetamide;1-methylpyrrole-2,5-dione;propanal

acetaldehyde;N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide;1-ethylpyrrole-2,5-dione;methane;4-methylbenzaldehyde;N-(4-methylphenyl)-2-(pyridin-2-yldisulfanyl)acetamide;1-(4-methylphenyl)pyrrole-2,5-dione;N-methyl-2-pyridin-2-ylsulfanylacetamide;1-methylpyrrole-2,5-dione;propanal (PubChem CID 161094302) has the molecular formula C69H87N9O12S5 and a molecular weight of 1394.84 g/mol. Its IUPAC name is acetaldehyde;N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide;1-ethylpyrrole-2,5-dione;methane;4-methylbenzaldehyde;N-(4-methylphenyl)-2-(pyridin-2-yldisulfanyl)acetamide;1-(4-methylphenyl)pyrrole-2,5-dione;N-methyl-2-pyridin-2-ylsulfanylacetamide;1-methylpyrrole-2,5-dione;propanal.

Molecular Properties

Compound Nameacetaldehyde;N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide;1-ethylpyrrole-2,5-dione;methane;4-methylbenzaldehyde;N-(4-methylphenyl)-2-(pyridin-2-yldisulfanyl)acetamide;1-(4-methylphenyl)pyrrole-2,5-dione;N-methyl-2-pyridin-2-ylsulfanylacetamide;1-methylpyrrole-2,5-dione;propanal
PubChem CID161094302
Molecular FormulaC69H87N9O12S5
Molecular Weight1394.84 g/mol
Exact Mass1393.51
IUPAC Nameacetaldehyde;N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide;1-ethylpyrrole-2,5-dione;methane;4-methylbenzaldehyde;N-(4-methylphenyl)-2-(pyridin-2-yldisulfanyl)acetamide;1-(4-methylphenyl)pyrrole-2,5-dione;N-methyl-2-pyridin-2-ylsulfanylacetamide;1-methylpyrrole-2,5-dione;propanal
SMILESC.C.C.CC=O.CCC=O.CCN(C=O)CSSc1ccccn1.CCN1C(=O)C=CC1=O.CN1C(=O)C=CC1=O.CNC(=O)CSc1ccccn1.Cc1ccc(C=O)cc1.Cc1ccc(N2C(=O)C=CC2=O)cc1.Cc1ccc(NC(=O)CSSc2ccccn2)cc1
InChIInChI=1S/C14H14N2OS2.C11H9NO2.C9H12N2OS2.C8H10N2OS.C8H8O.C6H7NO2.C5H5NO2.C3H6O.C2H4O.3CH4/c1-11-5-7-12(8-6-11)16-13(17)10-18-19-14-4-2-3-9-15-14;1-8-2-4-9(5-3-8)12-10(13)6-7-11(12)14;1-2-11(7-12)8-13-14-9-5-3-4-6-10-9;1-9-7(11)6-12-8-4-2-3-5-10-8;1-7-2-4-8(6-9)5-3-7;1-2-7-5(8)3-4-6(7)9;1-6-4(7)2-3-5(6)8;1-2-3-4;1-2-3;;;/h2-9H,10H2,1H3,(H,16,17);2-7H,1H3;3-7H,2,8H2,1H3;2-5H,6H2,1H3,(H,9,11);2-6H,1H3;3-4H,2H2,1H3;2-3H,1H3;3H,2H2,1H3;2H,1H3;3*1H4
InChIKeyUHOXQWIKYJHLFP-UHFFFAOYSA-N
XLogP12.36
TPSA280.53 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.84
LogP ≤ 512.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze acetaldehyde;N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide;1-ethylpyrrole-2,5-dione;methane;4-methylbenzaldehyde;N-(4-methylphenyl)-2-(pyridin-2-yldisulfanyl)acetamide;1-(4-methylphenyl)pyrrole-2,5-dione;N-methyl-2-pyridin-2-ylsulfanylacetamide;1-methylpyrrole-2,5-dione;propanal with MolForge

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Related Compounds

N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide
CID 20679404
N-[4-(diethylamino)phenyl]-2-pyridin-2-ylsulfanylacetamide
CID 16530316
N-[4-(dimethylamino)phenyl]-2-pyridin-2-ylsulfanylacetamide
CID 2964221
N-(4-cyanophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 684468
N-(3,5-dimethylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 670646
N-(4-tert-butylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 2747614
N-pyridin-2-yl-2-pyridin-2-ylsulfanylacetamide
CID 687330
5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 708008
N-(2-methylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 7027156
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5400523
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
2-[1-(4-methoxyphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 20972759

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide;1-ethylpyrrole-2,5-dione;methane;4-methylbenzaldehyde;N-(4-methylphenyl)-2-(pyridin-2-yldisulfanyl)acetamide;1-(4-methylphenyl)pyrrole-2,5-dione;N-methyl-2-pyridin-2-ylsulfanylacetamide;1-methylpyrrole-2,5-dione;propanal?
The IUPAC name of acetaldehyde;N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide;1-ethylpyrrole-2,5-dione;methane;4-methylbenzaldehyde;N-(4-methylphenyl)-2-(pyridin-2-yldisulfanyl)acetamide;1-(4-methylphenyl)pyrrole-2,5-dione;N-methyl-2-pyridin-2-ylsulfanylacetamide;1-methylpyrrole-2,5-dione;propanal (CID 161094302) is acetaldehyde;N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide;1-ethylpyrrole-2,5-dione;methane;4-methylbenzaldehyde;N-(4-methylphenyl)-2-(pyridin-2-yldisulfanyl)acetamide;1-(4-methylphenyl)pyrrole-2,5-dione;N-methyl-2-pyridin-2-ylsulfanylacetamide;1-methylpyrrole-2,5-dione;propanal.
What is the SMILES notation for acetaldehyde;N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide;1-ethylpyrrole-2,5-dione;methane;4-methylbenzaldehyde;N-(4-methylphenyl)-2-(pyridin-2-yldisulfanyl)acetamide;1-(4-methylphenyl)pyrrole-2,5-dione;N-methyl-2-pyridin-2-ylsulfanylacetamide;1-methylpyrrole-2,5-dione;propanal?
The canonical SMILES for acetaldehyde;N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide;1-ethylpyrrole-2,5-dione;methane;4-methylbenzaldehyde;N-(4-methylphenyl)-2-(pyridin-2-yldisulfanyl)acetamide;1-(4-methylphenyl)pyrrole-2,5-dione;N-methyl-2-pyridin-2-ylsulfanylacetamide;1-methylpyrrole-2,5-dione;propanal is C.C.C.CC=O.CCC=O.CCN(C=O)CSSc1ccccn1.CCN1C(=O)C=CC1=O.CN1C(=O)C=CC1=O.CNC(=O)CSc1ccccn1.Cc1ccc(C=O)cc1.Cc1ccc(N2C(=O)C=CC2=O)cc1.Cc1ccc(NC(=O)CSSc2ccccn2)cc1.
What is the InChIKey of acetaldehyde;N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide;1-ethylpyrrole-2,5-dione;methane;4-methylbenzaldehyde;N-(4-methylphenyl)-2-(pyridin-2-yldisulfanyl)acetamide;1-(4-methylphenyl)pyrrole-2,5-dione;N-methyl-2-pyridin-2-ylsulfanylacetamide;1-methylpyrrole-2,5-dione;propanal?
The InChIKey is UHOXQWIKYJHLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS2.C11H9NO2.C9H12N2OS2.C8H10N2OS.C8H8O.C6H7NO2.C5H5NO2.C3H6O.C2H4O.3CH4/c1-11-5-7-12(8-6-11)16-13(17)10-18-19-14-4-2-3-9-15-14;1-8-2-4-9(5-3-8)12-10(13)6-7-11(12)14;1-2-11(7-12)8-13-14-9-5-3-4-6-10-9;1-9-7(11)6-12-8-4-2-3-5-10-8;1-7-2-4-8(6-9)5-3-7;1-2-7-5(8)3-4-6(7)9;1-6-4(7)2-3-5(6)8;1-2-3-4;1-2-3;;;/h2-9H,10H2,1H3,(H,16,17);2-7H,1H3;3-7H,2,8H2,1H3;2-5H,6H2,1H3,(H,9,11);2-6H,1H3;3-4H,2H2,1H3;2-3H,1H3;3H,2H2,1H3;2H,1H3;3*1H4.
What are the key properties of acetaldehyde;N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide;1-ethylpyrrole-2,5-dione;methane;4-methylbenzaldehyde;N-(4-methylphenyl)-2-(pyridin-2-yldisulfanyl)acetamide;1-(4-methylphenyl)pyrrole-2,5-dione;N-methyl-2-pyridin-2-ylsulfanylacetamide;1-methylpyrrole-2,5-dione;propanal?
acetaldehyde;N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide;1-ethylpyrrole-2,5-dione;methane;4-methylbenzaldehyde;N-(4-methylphenyl)-2-(pyridin-2-yldisulfanyl)acetamide;1-(4-methylphenyl)pyrrole-2,5-dione;N-methyl-2-pyridin-2-ylsulfanylacetamide;1-methylpyrrole-2,5-dione;propanal has a molecular weight of 1394.84 g/mol, XLogP of 12.36, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide;1-ethylpyrrole-2,5-dione;methane;4-methylbenzaldehyde;N-(4-methylphenyl)-2-(pyridin-2-yldisulfanyl)acetamide;1-(4-methylphenyl)pyrrole-2,5-dione;N-methyl-2-pyridin-2-ylsulfanylacetamide;1-methylpyrrole-2,5-dione;propanal is sourced from PubChem (CID 161094302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).