pyridin-4-yl 4-amino-4-sulfanylidenebutanoate

C9H10N2O2S — CID 175056642

IUPACpyridin-4-yl 4-amino-4-sulfanylidenebutanoate
SMILESNC(=S)CCC(=O)Oc1ccncc1
InChIInChI=1S/C9H10N2O2S/c10-8(14)1-2-9(12)13-7-3-5-11-6-4-7/h3-6H,1-2H2,(H2,10,14)
InChIKeyTUDYLCMVLJEGNO-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.05
Rot. Bonds4

About pyridin-4-yl 4-amino-4-sulfanylidenebutanoate

pyridin-4-yl 4-amino-4-sulfanylidenebutanoate (PubChem CID 175056642) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is pyridin-4-yl 4-amino-4-sulfanylidenebutanoate.

Molecular Properties

Compound Namepyridin-4-yl 4-amino-4-sulfanylidenebutanoate
PubChem CID175056642
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Namepyridin-4-yl 4-amino-4-sulfanylidenebutanoate
SMILESNC(=S)CCC(=O)Oc1ccncc1
InChIInChI=1S/C9H10N2O2S/c10-8(14)1-2-9(12)13-7-3-5-11-6-4-7/h3-6H,1-2H2,(H2,10,14)
InChIKeyTUDYLCMVLJEGNO-UHFFFAOYSA-N
XLogP1.05
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-pyridin-4-yloxybutanoic acid
CID 150022305
bis(4-methylphenyl) butanedioate
CID 14740597
4-(4-carbamoylphenoxy)-4-oxobutanoic acid
CID 141195001
phenyl 3-aminopropanoate;hydrochloride
CID 67243612
(4-benzoylphenyl) 2-pyridin-4-yloxyacetate
CID 23732050
pyridin-4-yl 3,7,11,15-tetramethylhexadecanoate
CID 69157610
bis(4-methylsulfanylphenyl) butanedioate
CID 71384678
tris(3-oxo-3-phenoxypropyl)stannanylium chloride
CID 23330179
methyl 2-pyridin-4-yloxyacetate
CID 90026078
phenyl 4-aminobutanoate
CID 54753951
methyl 3-pyridin-4-ylpropanoate
CID 3704115
phenyl 4-fluorobutanoate
CID 58272686

Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl 4-amino-4-sulfanylidenebutanoate?
The IUPAC name of pyridin-4-yl 4-amino-4-sulfanylidenebutanoate (CID 175056642) is pyridin-4-yl 4-amino-4-sulfanylidenebutanoate.
What is the SMILES notation for pyridin-4-yl 4-amino-4-sulfanylidenebutanoate?
The canonical SMILES for pyridin-4-yl 4-amino-4-sulfanylidenebutanoate is NC(=S)CCC(=O)Oc1ccncc1.
What is the InChIKey of pyridin-4-yl 4-amino-4-sulfanylidenebutanoate?
The InChIKey is TUDYLCMVLJEGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c10-8(14)1-2-9(12)13-7-3-5-11-6-4-7/h3-6H,1-2H2,(H2,10,14).
What are the key properties of pyridin-4-yl 4-amino-4-sulfanylidenebutanoate?
pyridin-4-yl 4-amino-4-sulfanylidenebutanoate has a molecular weight of 210.26 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl 4-amino-4-sulfanylidenebutanoate is sourced from PubChem (CID 175056642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).