ethyl 5-(dimethylcarbamothioylsulfanylmethyl)pyridine-2-carboxylate

C12H16N2O2S2 — CID 165343866

IUPACethyl 5-(dimethylcarbamothioylsulfanylmethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(CSC(=S)N(C)C)cn1
InChIInChI=1S/C12H16N2O2S2/c1-4-16-11(15)10-6-5-9(7-13-10)8-18-12(17)14(2)3/h5-7H,4,8H2,1-3H3
InChIKeyTVJULCHNCCBYOW-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.34
Rot. Bonds4

About ethyl 5-(dimethylcarbamothioylsulfanylmethyl)pyridine-2-carboxylate

ethyl 5-(dimethylcarbamothioylsulfanylmethyl)pyridine-2-carboxylate (PubChem CID 165343866) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is ethyl 5-(dimethylcarbamothioylsulfanylmethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylcarbamothioylsulfanylmethyl)pyridine-2-carboxylate
PubChem CID165343866
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Nameethyl 5-(dimethylcarbamothioylsulfanylmethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(CSC(=S)N(C)C)cn1
InChIInChI=1S/C12H16N2O2S2/c1-4-16-11(15)10-6-5-9(7-13-10)8-18-12(17)14(2)3/h5-7H,4,8H2,1-3H3
InChIKeyTVJULCHNCCBYOW-UHFFFAOYSA-N
XLogP2.34
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethylcarbamothioylsulfanylmethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 5-(dimethylcarbamothioylsulfanylmethyl)pyridine-2-carboxylate (CID 165343866) is ethyl 5-(dimethylcarbamothioylsulfanylmethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylcarbamothioylsulfanylmethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-(dimethylcarbamothioylsulfanylmethyl)pyridine-2-carboxylate is CCOC(=O)c1ccc(CSC(=S)N(C)C)cn1.
What is the InChIKey of ethyl 5-(dimethylcarbamothioylsulfanylmethyl)pyridine-2-carboxylate?
The InChIKey is TVJULCHNCCBYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-4-16-11(15)10-6-5-9(7-13-10)8-18-12(17)14(2)3/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 5-(dimethylcarbamothioylsulfanylmethyl)pyridine-2-carboxylate?
ethyl 5-(dimethylcarbamothioylsulfanylmethyl)pyridine-2-carboxylate has a molecular weight of 284.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylcarbamothioylsulfanylmethyl)pyridine-2-carboxylate is sourced from PubChem (CID 165343866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).