1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine

C4H8N2O2S — CID 131668153

IUPAC1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine
SMILES[2H]C([2H])([2H])NC(=C[N+](=O)[O-])SC
InChIInChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3/i1D3
InChIKeyYQFHPXZGXNYYLD-FIBGUPNXSA-N
MW151.21 g/mol
LogP0.64
Rot. Bonds4

About 1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine

1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine (PubChem CID 131668153) has the molecular formula C4H8N2O2S and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine.

Molecular Properties

Compound Name1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine
PubChem CID131668153
Molecular FormulaC4H8N2O2S
Molecular Weight151.21 g/mol
Exact Mass151.05
IUPAC Name1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine
SMILES[2H]C([2H])([2H])NC(=C[N+](=O)[O-])SC
InChIInChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3/i1D3
InChIKeyYQFHPXZGXNYYLD-FIBGUPNXSA-N
XLogP0.64
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine 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 1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine?
The IUPAC name of 1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine (CID 131668153) is 1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine.
What is the SMILES notation for 1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine?
The canonical SMILES for 1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine is [2H]C([2H])([2H])NC(=C[N+](=O)[O-])SC.
What is the InChIKey of 1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine?
The InChIKey is YQFHPXZGXNYYLD-FIBGUPNXSA-N. The full InChI is InChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3/i1D3.
What are the key properties of 1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine?
1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine has a molecular weight of 151.21 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine is sourced from PubChem (CID 131668153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).