[2-(2-cyanoethyl)-4-pyridinyl] carbamodithioate

C9H9N3S2 — CID 150006465

IUPAC[2-(2-cyanoethyl)-4-pyridinyl] carbamodithioate
SMILESN#CCCc1cc(SC(N)=S)ccn1
InChIInChI=1S/C9H9N3S2/c10-4-1-2-7-6-8(3-5-12-7)14-9(11)13/h3,5-6H,1-2H2,(H2,11,13)
InChIKeyDCJQZDYFSQJYLC-UHFFFAOYSA-N
MW223.33 g/mol
LogP1.87
Rot. Bonds3

About [2-(2-cyanoethyl)-4-pyridinyl] carbamodithioate

[2-(2-cyanoethyl)-4-pyridinyl] carbamodithioate (PubChem CID 150006465) has the molecular formula C9H9N3S2 and a molecular weight of 223.33 g/mol. Its IUPAC name is [2-(2-cyanoethyl)-4-pyridinyl] carbamodithioate.

Molecular Properties

Compound Name[2-(2-cyanoethyl)-4-pyridinyl] carbamodithioate
PubChem CID150006465
Molecular FormulaC9H9N3S2
Molecular Weight223.33 g/mol
Exact Mass223.02
IUPAC Name[2-(2-cyanoethyl)-4-pyridinyl] carbamodithioate
SMILESN#CCCc1cc(SC(N)=S)ccn1
InChIInChI=1S/C9H9N3S2/c10-4-1-2-7-6-8(3-5-12-7)14-9(11)13/h3,5-6H,1-2H2,(H2,11,13)
InChIKeyDCJQZDYFSQJYLC-UHFFFAOYSA-N
XLogP1.87
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2-cyanoethyl)-4-pyridinyl] carbamodithioate 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 [2-(2-cyanoethyl)-4-pyridinyl] carbamodithioate?
The IUPAC name of [2-(2-cyanoethyl)-4-pyridinyl] carbamodithioate (CID 150006465) is [2-(2-cyanoethyl)-4-pyridinyl] carbamodithioate.
What is the SMILES notation for [2-(2-cyanoethyl)-4-pyridinyl] carbamodithioate?
The canonical SMILES for [2-(2-cyanoethyl)-4-pyridinyl] carbamodithioate is N#CCCc1cc(SC(N)=S)ccn1.
What is the InChIKey of [2-(2-cyanoethyl)-4-pyridinyl] carbamodithioate?
The InChIKey is DCJQZDYFSQJYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S2/c10-4-1-2-7-6-8(3-5-12-7)14-9(11)13/h3,5-6H,1-2H2,(H2,11,13).
What are the key properties of [2-(2-cyanoethyl)-4-pyridinyl] carbamodithioate?
[2-(2-cyanoethyl)-4-pyridinyl] carbamodithioate has a molecular weight of 223.33 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethyl)-4-pyridinyl] carbamodithioate is sourced from PubChem (CID 150006465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).