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

C24H37N5O3S3 — CID 70573771

IUPAC1-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
SMILESCN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCCSCc2ccc(CN3CCCC3)s2)o1
InChIInChI=1S/C24H37N5O3S3/c1-27(2)15-20-5-6-21(32-20)18-33-13-9-25-24(17-29(30)31)26-10-14-34-19-23-8-7-22(35-23)16-28-11-3-4-12-28/h5-8,17,25-26H,3-4,9-16,18-19H2,1-2H3
InChIKeyLNIVHLZJDHACOG-UHFFFAOYSA-N
MW539.79 g/mol
LogP4.42
Rot. Bonds17

About 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

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 (PubChem CID 70573771) has the molecular formula C24H37N5O3S3 and a molecular weight of 539.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID70573771
Molecular FormulaC24H37N5O3S3
Molecular Weight539.79 g/mol
Exact Mass539.21
IUPAC Name1-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
SMILESCN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCCSCc2ccc(CN3CCCC3)s2)o1
InChIInChI=1S/C24H37N5O3S3/c1-27(2)15-20-5-6-21(32-20)18-33-13-9-25-24(17-29(30)31)26-10-14-34-19-23-8-7-22(35-23)16-28-11-3-4-12-28/h5-8,17,25-26H,3-4,9-16,18-19H2,1-2H3
InChIKeyLNIVHLZJDHACOG-UHFFFAOYSA-N
XLogP4.42
TPSA86.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.79
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[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 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
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
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
(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-[[methyl(prop-2-ynyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 88785073
(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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCCSCc2ccc(CN3CCCC3)s2)o1.
What is the InChIKey of 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?
The InChIKey is LNIVHLZJDHACOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O3S3/c1-27(2)15-20-5-6-21(32-20)18-33-13-9-25-24(17-29(30)31)26-10-14-34-19-23-8-7-22(35-23)16-28-11-3-4-12-28/h5-8,17,25-26H,3-4,9-16,18-19H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 539.79 g/mol, XLogP of 4.42, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70573771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).