ethyl N-(pyridin-3-ylmethyl)carbamodithioate

C9H12N2S2 — CID 883671

IUPACethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESCCSC(=S)NCc1cccnc1
InChIInChI=1S/C9H12N2S2/c1-2-13-9(12)11-7-8-4-3-5-10-6-8/h3-6H,2,7H2,1H3,(H,11,12)
InChIKeyXMIIVENAJRQNNL-UHFFFAOYSA-N
MW212.34 g/mol
LogP2.21
Rot. Bonds3

About ethyl N-(pyridin-3-ylmethyl)carbamodithioate

ethyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 883671) has the molecular formula C9H12N2S2 and a molecular weight of 212.34 g/mol. Its IUPAC name is ethyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Nameethyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID883671
Molecular FormulaC9H12N2S2
Molecular Weight212.34 g/mol
Exact Mass212.04
IUPAC Nameethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESCCSC(=S)NCc1cccnc1
InChIInChI=1S/C9H12N2S2/c1-2-13-9(12)11-7-8-4-3-5-10-6-8/h3-6H,2,7H2,1H3,(H,11,12)
InChIKeyXMIIVENAJRQNNL-UHFFFAOYSA-N
XLogP2.21
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of ethyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 883671) is ethyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for ethyl N-(pyridin-3-ylmethyl)carbamodithioate is CCSC(=S)NCc1cccnc1.
What is the InChIKey of ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is XMIIVENAJRQNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S2/c1-2-13-9(12)11-7-8-4-3-5-10-6-8/h3-6H,2,7H2,1H3,(H,11,12).
What are the key properties of ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
ethyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 212.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 883671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).