(E)-1-N-methyl-2-nitro-1-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine

C15H24N4O2S2 — CID 12926518

IUPAC(E)-1-N-methyl-2-nitro-1-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
SMILESCN/C(=C\[N+](=O)[O-])NCCSCc1cc(CN2CCCC2)cs1
InChIInChI=1S/C15H24N4O2S2/c1-16-15(10-19(20)21)17-4-7-22-12-14-8-13(11-23-14)9-18-5-2-3-6-18/h8,10-11,16-17H,2-7,9,12H2,1H3/b15-10+
InChIKeyLAIWLFODIFXZPL-XNTDXEJSSA-N
MW356.52 g/mol
LogP2.46
Rot. Bonds10

About (E)-1-N-methyl-2-nitro-1-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine

(E)-1-N-methyl-2-nitro-1-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine (PubChem CID 12926518) has the molecular formula C15H24N4O2S2 and a molecular weight of 356.52 g/mol. Its IUPAC name is (E)-1-N-methyl-2-nitro-1-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N-methyl-2-nitro-1-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
PubChem CID12926518
Molecular FormulaC15H24N4O2S2
Molecular Weight356.52 g/mol
Exact Mass356.13
IUPAC Name(E)-1-N-methyl-2-nitro-1-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
SMILESCN/C(=C\[N+](=O)[O-])NCCSCc1cc(CN2CCCC2)cs1
InChIInChI=1S/C15H24N4O2S2/c1-16-15(10-19(20)21)17-4-7-22-12-14-8-13(11-23-14)9-18-5-2-3-6-18/h8,10-11,16-17H,2-7,9,12H2,1H3/b15-10+
InChIKeyLAIWLFODIFXZPL-XNTDXEJSSA-N
XLogP2.46
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 52.46
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'}

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Related Compounds

(E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
CID 22823100
(E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
CID 12926507
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
1-N-methyl-2-nitro-1-N'-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 67946792
(E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride
CID 173321756
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
(Z)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 3036985
(E)-1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;sulfane
CID 173155448
(E)-1-N-methyl-1-N'-[2-[(6-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 50878403
1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70363301
N-methyl-N-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]nitrous amide
CID 175674039

Frequently Asked Questions

What is the IUPAC name of (E)-1-N-methyl-2-nitro-1-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine?
The IUPAC name of (E)-1-N-methyl-2-nitro-1-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine (CID 12926518) is (E)-1-N-methyl-2-nitro-1-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine.
What is the SMILES notation for (E)-1-N-methyl-2-nitro-1-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine?
The canonical SMILES for (E)-1-N-methyl-2-nitro-1-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine is CN/C(=C\[N+](=O)[O-])NCCSCc1cc(CN2CCCC2)cs1.
What is the InChIKey of (E)-1-N-methyl-2-nitro-1-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine?
The InChIKey is LAIWLFODIFXZPL-XNTDXEJSSA-N. The full InChI is InChI=1S/C15H24N4O2S2/c1-16-15(10-19(20)21)17-4-7-22-12-14-8-13(11-23-14)9-18-5-2-3-6-18/h8,10-11,16-17H,2-7,9,12H2,1H3/b15-10+.
What are the key properties of (E)-1-N-methyl-2-nitro-1-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine?
(E)-1-N-methyl-2-nitro-1-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine has a molecular weight of 356.52 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-methyl-2-nitro-1-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine is sourced from PubChem (CID 12926518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).