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

C13H19N3O2S — CID 63223834

IUPACethyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N(C)C(C)CC(N)=S
InChIInChI=1S/C13H19N3O2S/c1-4-18-13(17)10-6-5-7-15-12(10)16(3)9(2)8-11(14)19/h5-7,9H,4,8H2,1-3H3,(H2,14,19)
InChIKeyWVKCQSWRWOTXGW-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.76
Rot. Bonds6

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

ethyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate (PubChem CID 63223834) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate
PubChem CID63223834
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Nameethyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N(C)C(C)CC(N)=S
InChIInChI=1S/C13H19N3O2S/c1-4-18-13(17)10-6-5-7-15-12(10)16(3)9(2)8-11(14)19/h5-7,9H,4,8H2,1-3H3,(H2,14,19)
InChIKeyWVKCQSWRWOTXGW-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

2-[1-hydroxypropan-2-yl(methyl)amino]pyridine-3-carboxamide
CID 115868770
ethyl 2-[(2-amino-1-cyclopropylethyl)-methylamino]pyridine-3-carboxylate
CID 116653490
ethyl 6-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate
CID 55173955
ethyl 2-[2,2-dimethylpropyl(methyl)amino]pyridine-3-carboxylate
CID 133469869
2-[(3-ethoxycarbonyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 62819083
ethyl 2-[(2-methoxy-2-oxoethyl)-methylamino]pyridine-3-carboxylate
CID 55037918
3-[(3-bromo-4-methyl-2-pyridinyl)-methylamino]butanethioamide
CID 106875298
ethyl 2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-3-carboxylate
CID 54999147
ethyl 2-[(2-aminophenyl)methyl-methylamino]pyridine-3-carboxylate
CID 60868679
ethyl 2-[cyclopentylmethyl(methyl)amino]pyridine-3-carboxylate
CID 133469103
ethyl 2-(4-cyano-N-methylanilino)pyridine-3-carboxylate
CID 62983308
ethyl 2-(3-methylpentan-2-ylamino)pyridine-3-carboxylate
CID 54950402

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate (CID 63223834) is ethyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate is CCOC(=O)c1cccnc1N(C)C(C)CC(N)=S.
What is the InChIKey of ethyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate?
The InChIKey is WVKCQSWRWOTXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-4-18-13(17)10-6-5-7-15-12(10)16(3)9(2)8-11(14)19/h5-7,9H,4,8H2,1-3H3,(H2,14,19).
What are the key properties of ethyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate?
ethyl 2-[(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 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate is sourced from PubChem (CID 63223834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).