(E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide

C13H22N4O4S — CID 91873244

IUPAC(E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide
SMILESCN(C)Cc1ccc(CSCCN/C(=C\[N+](=O)[O-])[NH+](C)[O-])o1
InChIInChI=1S/C13H22N4O4S/c1-15(2)8-11-4-5-12(21-11)10-22-7-6-14-13(16(3)18)9-17(19)20/h4-5,9,14,16H,6-8,10H2,1-3H3/b13-9+
InChIKeyLDKHAHCLOJDAKI-UKTHLTGXSA-N
MW330.41 g/mol
LogP0.25
Rot. Bonds10

About (E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide

(E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide (PubChem CID 91873244) has the molecular formula C13H22N4O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is (E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide.

Molecular Properties

Compound Name(E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide
PubChem CID91873244
Molecular FormulaC13H22N4O4S
Molecular Weight330.41 g/mol
Exact Mass330.14
IUPAC Name(E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide
SMILESCN(C)Cc1ccc(CSCCN/C(=C\[N+](=O)[O-])[NH+](C)[O-])o1
InChIInChI=1S/C13H22N4O4S/c1-15(2)8-11-4-5-12(21-11)10-22-7-6-14-13(16(3)18)9-17(19)20/h4-5,9,14,16H,6-8,10H2,1-3H3/b13-9+
InChIKeyLDKHAHCLOJDAKI-UKTHLTGXSA-N
XLogP0.25
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

calcium;acetic acid;(Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 173157323
1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70573052
sodium (Z)-1-[2-[[5-[[bis(trideuteriomethyl)amino]methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenolate
CID 71315176
bismuth;2,3-dihydroxybutanedioate;(Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 19379519
dibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine)
CID 173341039
1-N'-cyclohexa-1,4-dien-1-yl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70452694
N'-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]-N-[1-[2-(furan-2-ylmethylsulfanyl)ethylamino]-2-nitroethenyl]dodecane-1,12-diamine
CID 86737714
1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine
CID 70398920
1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)ethyl]-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70430247
N-methyl-N-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]nitrous amide
CID 175674039
1-(4-benzylpiperidin-1-yl)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethenamine
CID 70452928
(Z)-1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 3033952

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide?
The IUPAC name of (E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide (CID 91873244) is (E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide.
What is the SMILES notation for (E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide?
The canonical SMILES for (E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide is CN(C)Cc1ccc(CSCCN/C(=C\[N+](=O)[O-])[NH+](C)[O-])o1.
What is the InChIKey of (E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide?
The InChIKey is LDKHAHCLOJDAKI-UKTHLTGXSA-N. The full InChI is InChI=1S/C13H22N4O4S/c1-15(2)8-11-4-5-12(21-11)10-22-7-6-14-13(16(3)18)9-17(19)20/h4-5,9,14,16H,6-8,10H2,1-3H3/b13-9+.
What are the key properties of (E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide?
(E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide has a molecular weight of 330.41 g/mol, XLogP of 0.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide is sourced from PubChem (CID 91873244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).