N-(2-ethoxy-2-phosphanylideneethyl)-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide

C11H15N2O2PS — CID 170938693

IUPACN-(2-ethoxy-2-phosphanylideneethyl)-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILES[H]/P=C(/CN(C)C(=O)c1ccc[nH]c1=S)OCC
InChIInChI=1S/C11H15N2O2PS/c1-3-15-9(16)7-13(2)11(14)8-5-4-6-12-10(8)17/h4-6,16H,3,7H2,1-2H3,(H,12,17)
InChIKeySPDDETSVGIQXBR-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.13
Rot. Bonds5

About N-(2-ethoxy-2-phosphanylideneethyl)-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide

N-(2-ethoxy-2-phosphanylideneethyl)-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 170938693) has the molecular formula C11H15N2O2PS and a molecular weight of 270.29 g/mol. Its IUPAC name is N-(2-ethoxy-2-phosphanylideneethyl)-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxy-2-phosphanylideneethyl)-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID170938693
Molecular FormulaC11H15N2O2PS
Molecular Weight270.29 g/mol
Exact Mass270.06
IUPAC NameN-(2-ethoxy-2-phosphanylideneethyl)-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILES[H]/P=C(/CN(C)C(=O)c1ccc[nH]c1=S)OCC
InChIInChI=1S/C11H15N2O2PS/c1-3-15-9(16)7-13(2)11(14)8-5-4-6-12-10(8)17/h4-6,16H,3,7H2,1-2H3,(H,12,17)
InChIKeySPDDETSVGIQXBR-UHFFFAOYSA-N
XLogP2.13
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxy-2-phosphanylideneethyl)-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-(2-ethoxy-2-phosphanylideneethyl)-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 170938693) is N-(2-ethoxy-2-phosphanylideneethyl)-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(2-ethoxy-2-phosphanylideneethyl)-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(2-ethoxy-2-phosphanylideneethyl)-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide is [H]/P=C(/CN(C)C(=O)c1ccc[nH]c1=S)OCC.
What is the InChIKey of N-(2-ethoxy-2-phosphanylideneethyl)-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is SPDDETSVGIQXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2O2PS/c1-3-15-9(16)7-13(2)11(14)8-5-4-6-12-10(8)17/h4-6,16H,3,7H2,1-2H3,(H,12,17).
What are the key properties of N-(2-ethoxy-2-phosphanylideneethyl)-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-(2-ethoxy-2-phosphanylideneethyl)-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 270.29 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxy-2-phosphanylideneethyl)-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 170938693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).