(E)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)-4-phenylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

C18H24N4O3S — CID 20570917

IUPAC(E)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)-4-phenylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
SMILESCNCc1oc(CSCCN/C(=C/[N+](=O)[O-])NC)cc1-c1ccccc1
InChIInChI=1S/C18H24N4O3S/c1-19-11-17-16(14-6-4-3-5-7-14)10-15(25-17)13-26-9-8-21-18(20-2)12-22(23)24/h3-7,10,12,19-21H,8-9,11,13H2,1-2H3/b18-12+
InChIKeyADBNTICZPOMGIA-LDADJPATSA-N
MW376.48 g/mol
LogP2.78
Rot. Bonds11

About (E)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)-4-phenylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

(E)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)-4-phenylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine (PubChem CID 20570917) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is (E)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)-4-phenylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)-4-phenylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
PubChem CID20570917
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name(E)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)-4-phenylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
SMILESCNCc1oc(CSCCN/C(=C/[N+](=O)[O-])NC)cc1-c1ccccc1
InChIInChI=1S/C18H24N4O3S/c1-19-11-17-16(14-6-4-3-5-7-14)10-15(25-17)13-26-9-8-21-18(20-2)12-22(23)24/h3-7,10,12,19-21H,8-9,11,13H2,1-2H3/b18-12+
InChIKeyADBNTICZPOMGIA-LDADJPATSA-N
XLogP2.78
TPSA92.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.78
H-Bond Donors ≤ 53
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

(Z)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 3036985
5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde
CID 85370101
5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate
CID 139594610
1-N'-[2-[[5-[(dimethylamino)methyl]-4-propan-2-ylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70544882
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
N-methyl-N-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]nitrous amide
CID 175674039
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
(Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine
CID 20559411
bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,1,2-tricarboxylate
CID 173364271
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

Frequently Asked Questions

What is the IUPAC name of (E)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)-4-phenylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)-4-phenylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine (CID 20570917) is (E)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)-4-phenylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)-4-phenylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)-4-phenylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine is CNCc1oc(CSCCN/C(=C/[N+](=O)[O-])NC)cc1-c1ccccc1.
What is the InChIKey of (E)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)-4-phenylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The InChIKey is ADBNTICZPOMGIA-LDADJPATSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-19-11-17-16(14-6-4-3-5-7-14)10-15(25-17)13-26-9-8-21-18(20-2)12-22(23)24/h3-7,10,12,19-21H,8-9,11,13H2,1-2H3/b18-12+.
What are the key properties of (E)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)-4-phenylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
(E)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)-4-phenylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine has a molecular weight of 376.48 g/mol, XLogP of 2.78, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)-4-phenylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 20570917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).