(E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine

C10H13N3O2S — CID 67930851

IUPAC(E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine
SMILESCS/C(=C/[N+](=O)[O-])N(C)Cc1cccnc1
InChIInChI=1S/C10H13N3O2S/c1-12(10(16-2)8-13(14)15)7-9-4-3-5-11-6-9/h3-6,8H,7H2,1-2H3/b10-8+
InChIKeyNIRUABWHVHXLKU-CSKARUKUSA-N
MW239.30 g/mol
LogP1.95
Rot. Bonds5

About (E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine

(E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine (PubChem CID 67930851) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is (E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine.

Molecular Properties

Compound Name(E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine
PubChem CID67930851
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name(E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine
SMILESCS/C(=C/[N+](=O)[O-])N(C)Cc1cccnc1
InChIInChI=1S/C10H13N3O2S/c1-12(10(16-2)8-13(14)15)7-9-4-3-5-11-6-9/h3-6,8H,7H2,1-2H3/b10-8+
InChIKeyNIRUABWHVHXLKU-CSKARUKUSA-N
XLogP1.95
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-dimethylamino-[methyl(pyridin-3-ylmethyl)amino]-(nitromethylidene)azanium;1-N,1-N'-dimethyl-2-nitro-1-N,1-N'-bis(pyridin-3-ylmethyl)ethene-1,1-diamine
CID 158466540
(E)-1-N,1-N'-dimethyl-2-nitro-1-N'-(2-pyridin-3-ylethyl)ethene-1,1-diamine
CID 70158207
N'-(dimethylamino)-N-methyl-2-nitro-N-(pyridin-3-ylmethyl)ethanimidamide
CID 54141821
1-N'-methoxy-1-N-methyl-2-nitro-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine
CID 59896622
N-methyl-5-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 86911962
ethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine
CID 91227633
(Z)-1-N'-butyl-1-N'-methyl-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine
CID 67930871
1,1-dimethyl-2-(pyridin-3-ylmethyl)hydrazine;1-nitroethene
CID 70383096
2-chloro-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 19420340
methyl N'-benzyl-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate
CID 54549572
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724689
3-amino-2-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 115180694

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine?
The IUPAC name of (E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine (CID 67930851) is (E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine.
What is the SMILES notation for (E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine?
The canonical SMILES for (E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine is CS/C(=C/[N+](=O)[O-])N(C)Cc1cccnc1.
What is the InChIKey of (E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine?
The InChIKey is NIRUABWHVHXLKU-CSKARUKUSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-12(10(16-2)8-13(14)15)7-9-4-3-5-11-6-9/h3-6,8H,7H2,1-2H3/b10-8+.
What are the key properties of (E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine?
(E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine has a molecular weight of 239.30 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine is sourced from PubChem (CID 67930851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).