1-N'-cyclohexa-1,4-dien-1-yl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

C18H26N4O3S — CID 70452694

IUPAC1-N'-cyclohexa-1,4-dien-1-yl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
SMILESCN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NC2=CCC=CC2)o1
InChIInChI=1S/C18H26N4O3S/c1-21(2)12-16-8-9-17(25-16)14-26-11-10-19-18(13-22(23)24)20-15-6-4-3-5-7-15/h3-4,7-9,13,19-20H,5-6,10-12,14H2,1-2H3
InChIKeyKJCMCFIGWMBTPT-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.06
Rot. Bonds11

About 1-N'-cyclohexa-1,4-dien-1-yl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

1-N'-cyclohexa-1,4-dien-1-yl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine (PubChem CID 70452694) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-N'-cyclohexa-1,4-dien-1-yl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-cyclohexa-1,4-dien-1-yl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
PubChem CID70452694
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name1-N'-cyclohexa-1,4-dien-1-yl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
SMILESCN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NC2=CCC=CC2)o1
InChIInChI=1S/C18H26N4O3S/c1-21(2)12-16-8-9-17(25-16)14-26-11-10-19-18(13-22(23)24)20-15-6-4-3-5-7-15/h3-4,7-9,13,19-20H,5-6,10-12,14H2,1-2H3
InChIKeyKJCMCFIGWMBTPT-UHFFFAOYSA-N
XLogP3.06
TPSA83.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-N'-cyclohexa-1,4-dien-1-yl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine with MolForge

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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
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-(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
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
(E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide
CID 91873244
(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
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 66753191
N-methyl-N-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]nitrous amide
CID 175674039
1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
CID 70573771
bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,1,2-tricarboxylate
CID 173269458

Frequently Asked Questions

What is the IUPAC name of 1-N'-cyclohexa-1,4-dien-1-yl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The IUPAC name of 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) is 1-N'-cyclohexa-1,4-dien-1-yl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N'-cyclohexa-1,4-dien-1-yl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N'-cyclohexa-1,4-dien-1-yl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine is CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NC2=CCC=CC2)o1.
What is the InChIKey of 1-N'-cyclohexa-1,4-dien-1-yl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The InChIKey is KJCMCFIGWMBTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-21(2)12-16-8-9-17(25-16)14-26-11-10-19-18(13-22(23)24)20-15-6-4-3-5-7-15/h3-4,7-9,13,19-20H,5-6,10-12,14H2,1-2H3.
What are the key properties of 1-N'-cyclohexa-1,4-dien-1-yl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
1-N'-cyclohexa-1,4-dien-1-yl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine has a molecular weight of 378.50 g/mol, XLogP of 3.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-cyclohexa-1,4-dien-1-yl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 70452694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).