ethyl 6-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate

C13H19N3O2S — CID 55173955

IUPACethyl 6-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N(C)C(C)CC(N)=S)nc1
InChIInChI=1S/C13H19N3O2S/c1-4-18-13(17)10-5-6-12(15-8-10)16(3)9(2)7-11(14)19/h5-6,8-9H,4,7H2,1-3H3,(H2,14,19)
InChIKeyHVFMETRYSMUNCW-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.76
Rot. Bonds6

About ethyl 6-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate

ethyl 6-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate (PubChem CID 55173955) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 6-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate
PubChem CID55173955
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Nameethyl 6-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N(C)C(C)CC(N)=S)nc1
InChIInChI=1S/C13H19N3O2S/c1-4-18-13(17)10-5-6-12(15-8-10)16(3)9(2)7-11(14)19/h5-6,8-9H,4,7H2,1-3H3,(H2,14,19)
InChIKeyHVFMETRYSMUNCW-UHFFFAOYSA-N
XLogP1.76
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[chloro-[(2S)-2-hydroxypropyl]amino]pyridine-3-carboxylate
CID 145219375
ethyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate
CID 63223834
3-[methyl-(5-methylpyridazin-3-yl)amino]butanethioamide
CID 106549306
6-[methyl(propan-2-yl)amino]pyridine-3-carbothioamide
CID 24700897
ethyl 6-(aminomethyl)pyridine-3-carboxylate;hydrochloride
CID 57360953
ethyl 6-butan-2-ylpyridine-3-carboxylate
CID 143474264
ethyl 6-[(2-ethoxy-2-oxoethyl)-ethylamino]pyridine-3-carboxylate
CID 62007392
ethyl 6-[ethyl(2-hydroxyethyl)amino]pyridine-3-carboxylate
CID 61145395
ethyl 6-[2-hydroxyethyl(propyl)amino]pyridine-3-carboxylate
CID 61425576
ethyl 6-[(carbamoylamino)methyl]pyridine-3-carboxylate
CID 178112074
3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]butanethioamide
CID 64830447
ethyl 6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate
CID 122554521

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate (CID 55173955) is ethyl 6-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate is CCOC(=O)c1ccc(N(C)C(C)CC(N)=S)nc1.
What is the InChIKey of ethyl 6-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate?
The InChIKey is HVFMETRYSMUNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-4-18-13(17)10-5-6-12(15-8-10)16(3)9(2)7-11(14)19/h5-6,8-9H,4,7H2,1-3H3,(H2,14,19).
What are the key properties of ethyl 6-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate?
ethyl 6-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate is sourced from PubChem (CID 55173955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).