(E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine

C15H24N4O2S2 — CID 22823100

IUPAC(E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
SMILESCN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN2CCCC2)c1
InChIInChI=1S/C15H24N4O2S2/c1-16-15(10-19(20)21)17-4-7-22-11-13-8-14(23-12-13)9-18-5-2-3-6-18/h8,10,12,16-17H,2-7,9,11H2,1H3/b15-10+
InChIKeyYPSDGFDYXMAERT-XNTDXEJSSA-N
MW356.52 g/mol
LogP2.46
Rot. Bonds10

About (E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine

(E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine (PubChem CID 22823100) 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-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
PubChem CID22823100
Molecular FormulaC15H24N4O2S2
Molecular Weight356.52 g/mol
Exact Mass356.13
IUPAC Name(E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
SMILESCN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN2CCCC2)c1
InChIInChI=1S/C15H24N4O2S2/c1-16-15(10-19(20)21)17-4-7-22-11-13-8-14(23-12-13)9-18-5-2-3-6-18/h8,10,12,16-17H,2-7,9,11H2,1H3/b15-10+
InChIKeyYPSDGFDYXMAERT-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'}

Analyze (E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-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

Frequently Asked Questions

What is the IUPAC name of (E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine?
The IUPAC name of (E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine (CID 22823100) is (E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine.
What is the SMILES notation for (E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine?
The canonical SMILES for (E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine is CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN2CCCC2)c1.
What is the InChIKey of (E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine?
The InChIKey is YPSDGFDYXMAERT-XNTDXEJSSA-N. The full InChI is InChI=1S/C15H24N4O2S2/c1-16-15(10-19(20)21)17-4-7-22-11-13-8-14(23-12-13)9-18-5-2-3-6-18/h8,10,12,16-17H,2-7,9,11H2,1H3/b15-10+.
What are the key properties of (E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine?
(E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-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-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine is sourced from PubChem (CID 22823100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).