pyridin-2-ylmethyl N,N-diethylcarbamodithioate

C11H16N2S2 — CID 24836180

IUPACpyridin-2-ylmethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1ccccn1
InChIInChI=1S/C11H16N2S2/c1-3-13(4-2)11(14)15-9-10-7-5-6-8-12-10/h5-8H,3-4,9H2,1-2H3
InChIKeyKVEMRZQIRJTORL-UHFFFAOYSA-N
MW240.40 g/mol
LogP2.94
Rot. Bonds4

About pyridin-2-ylmethyl N,N-diethylcarbamodithioate

pyridin-2-ylmethyl N,N-diethylcarbamodithioate (PubChem CID 24836180) has the molecular formula C11H16N2S2 and a molecular weight of 240.40 g/mol. Its IUPAC name is pyridin-2-ylmethyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Namepyridin-2-ylmethyl N,N-diethylcarbamodithioate
PubChem CID24836180
Molecular FormulaC11H16N2S2
Molecular Weight240.40 g/mol
Exact Mass240.08
IUPAC Namepyridin-2-ylmethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1ccccn1
InChIInChI=1S/C11H16N2S2/c1-3-13(4-2)11(14)15-9-10-7-5-6-8-12-10/h5-8H,3-4,9H2,1-2H3
InChIKeyKVEMRZQIRJTORL-UHFFFAOYSA-N
XLogP2.94
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methylpyridine
CID 7975
2-Propylpyridine
CID 69320
2-Pentylpyridine
CID 16800
2-Ethylpyridine
CID 7523
2-Pyridinemethanethiol
CID 256071
2-Butylpyridine
CID 78750
2-(2-Pyrrolidinoethyl)pyridine
CID 238317
2-Hexylpyridine
CID 70797
Pyridine-2-carbothioamide
CID 1549499
2-(2-(1-Piperidinyl)ethyl)pyridine
CID 79548
N,N-dimethylpyridine-2-ethylamine
CID 80554
methyl N-((E)-1-pyridin-2-ylethylideneamino)carbamodithioate
CID 5947235

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N,N-diethylcarbamodithioate?
The IUPAC name of pyridin-2-ylmethyl N,N-diethylcarbamodithioate (CID 24836180) is pyridin-2-ylmethyl N,N-diethylcarbamodithioate.
What is the SMILES notation for pyridin-2-ylmethyl N,N-diethylcarbamodithioate?
The canonical SMILES for pyridin-2-ylmethyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl N,N-diethylcarbamodithioate?
The InChIKey is KVEMRZQIRJTORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S2/c1-3-13(4-2)11(14)15-9-10-7-5-6-8-12-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of pyridin-2-ylmethyl N,N-diethylcarbamodithioate?
pyridin-2-ylmethyl N,N-diethylcarbamodithioate has a molecular weight of 240.40 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 24836180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).