2-diethoxyphosphorylethyl N-(pyridin-3-ylmethyl)carbamodithioate

C13H21N2O3PS2 — CID 127028786

IUPAC2-diethoxyphosphorylethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESCCOP(=O)(CCSC(=S)NCc1cccnc1)OCC
InChIInChI=1S/C13H21N2O3PS2/c1-3-17-19(16,18-4-2)8-9-21-13(20)15-11-12-6-5-7-14-10-12/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,15,20)
InChIKeyGLFBKUZEBGZSPU-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.46
Rot. Bonds9

About 2-diethoxyphosphorylethyl N-(pyridin-3-ylmethyl)carbamodithioate

2-diethoxyphosphorylethyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 127028786) has the molecular formula C13H21N2O3PS2 and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-diethoxyphosphorylethyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name2-diethoxyphosphorylethyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID127028786
Molecular FormulaC13H21N2O3PS2
Molecular Weight348.43 g/mol
Exact Mass348.07
IUPAC Name2-diethoxyphosphorylethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESCCOP(=O)(CCSC(=S)NCc1cccnc1)OCC
InChIInChI=1S/C13H21N2O3PS2/c1-3-17-19(16,18-4-2)8-9-21-13(20)15-11-12-6-5-7-14-10-12/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,15,20)
InChIKeyGLFBKUZEBGZSPU-UHFFFAOYSA-N
XLogP3.46
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'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 2-diethoxyphosphorylethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of 2-diethoxyphosphorylethyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 127028786) is 2-diethoxyphosphorylethyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for 2-diethoxyphosphorylethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for 2-diethoxyphosphorylethyl N-(pyridin-3-ylmethyl)carbamodithioate is CCOP(=O)(CCSC(=S)NCc1cccnc1)OCC.
What is the InChIKey of 2-diethoxyphosphorylethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is GLFBKUZEBGZSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2O3PS2/c1-3-17-19(16,18-4-2)8-9-21-13(20)15-11-12-6-5-7-14-10-12/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,15,20).
What are the key properties of 2-diethoxyphosphorylethyl N-(pyridin-3-ylmethyl)carbamodithioate?
2-diethoxyphosphorylethyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 348.43 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphorylethyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 127028786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).