5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde

C11H15N3O4S — CID 85370101

IUPAC5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde
SMILESCNC(=C[N+](=O)[O-])NCCSCc1ccc(C=O)o1
InChIInChI=1S/C11H15N3O4S/c1-12-11(6-14(16)17)13-4-5-19-8-10-3-2-9(7-15)18-10/h2-3,6-7,12-13H,4-5,8H2,1H3
InChIKeyVTFXZYJCJSBXDY-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.21
Rot. Bonds9

About 5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde

5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde (PubChem CID 85370101) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is 5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde
PubChem CID85370101
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde
SMILESCNC(=C[N+](=O)[O-])NCCSCc1ccc(C=O)o1
InChIInChI=1S/C11H15N3O4S/c1-12-11(6-14(16)17)13-4-5-19-8-10-3-2-9(7-15)18-10/h2-3,6-7,12-13H,4-5,8H2,1H3
InChIKeyVTFXZYJCJSBXDY-UHFFFAOYSA-N
XLogP1.21
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

(Z)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 3036985
5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate
CID 139594610
N-methyl-N-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]nitrous amide
CID 175674039
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
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-methyl-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
CID 78302655
(E)-1-N-methyl-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine;hydrochloride
CID 6917896
4-methyl-1-[methyl-[[5-[2-[[(Z)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosopentane-2,3-dione
CID 59880366
(Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine
CID 20559411
(E)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)-4-phenylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 20570917

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde?
The IUPAC name of 5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde (CID 85370101) is 5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde is CNC(=C[N+](=O)[O-])NCCSCc1ccc(C=O)o1.
What is the InChIKey of 5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde?
The InChIKey is VTFXZYJCJSBXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-12-11(6-14(16)17)13-4-5-19-8-10-3-2-9(7-15)18-10/h2-3,6-7,12-13H,4-5,8H2,1H3.
What are the key properties of 5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde?
5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde has a molecular weight of 285.32 g/mol, XLogP of 1.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde is sourced from PubChem (CID 85370101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).