1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine

C14H24N4O3S — CID 70573052

IUPAC1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCNC(=C[N+](=O)[O-])NCCCSCc1ccc(CN(C)C)o1
InChIInChI=1S/C14H24N4O3S/c1-15-14(10-18(19)20)16-7-4-8-22-11-13-6-5-12(21-13)9-17(2)3/h5-6,10,15-16H,4,7-9,11H2,1-3H3
InChIKeyIPRGIABZVNBLHN-UHFFFAOYSA-N
MW328.44 g/mol
LogP1.85
Rot. Bonds11

About 1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine

1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine (PubChem CID 70573052) has the molecular formula C14H24N4O3S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
PubChem CID70573052
Molecular FormulaC14H24N4O3S
Molecular Weight328.44 g/mol
Exact Mass328.16
IUPAC Name1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCNC(=C[N+](=O)[O-])NCCCSCc1ccc(CN(C)C)o1
InChIInChI=1S/C14H24N4O3S/c1-15-14(10-18(19)20)16-7-4-8-22-11-13-6-5-12(21-13)9-17(2)3/h5-6,10,15-16H,4,7-9,11H2,1-3H3
InChIKeyIPRGIABZVNBLHN-UHFFFAOYSA-N
XLogP1.85
TPSA83.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 51.85
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'}

Analyze 1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
N-methyl-N-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]nitrous amide
CID 175674039
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
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
(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
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
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
5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde
CID 85370101
(E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide
CID 91873244

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine (CID 70573052) is 1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine is CNC(=C[N+](=O)[O-])NCCCSCc1ccc(CN(C)C)o1.
What is the InChIKey of 1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The InChIKey is IPRGIABZVNBLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3S/c1-15-14(10-18(19)20)16-7-4-8-22-11-13-6-5-12(21-13)9-17(2)3/h5-6,10,15-16H,4,7-9,11H2,1-3H3.
What are the key properties of 1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine?
1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine has a molecular weight of 328.44 g/mol, XLogP of 1.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 70573052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).