methyl 3-[[(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbothioyl]amino]propanoate

C15H20N2O3S2 — CID 45266356

IUPACmethyl 3-[[(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbothioyl]amino]propanoate
SMILESCOC(=O)CCNC(=S)[C@]1(c2cccnc2)CCCCS1=O
InChIInChI=1S/C15H20N2O3S2/c1-20-13(18)6-9-17-14(21)15(7-2-3-10-22(15)19)12-5-4-8-16-11-12/h4-5,8,11H,2-3,6-7,9-10H2,1H3,(H,17,21)/t15-,22?/m1/s1
InChIKeyYOMOAZHLOLYFGF-JGHKVMFLSA-N
MW340.47 g/mol
LogP1.69
Rot. Bonds5

About methyl 3-[[(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbothioyl]amino]propanoate

methyl 3-[[(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbothioyl]amino]propanoate (PubChem CID 45266356) has the molecular formula C15H20N2O3S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is methyl 3-[[(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbothioyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbothioyl]amino]propanoate
PubChem CID45266356
Molecular FormulaC15H20N2O3S2
Molecular Weight340.47 g/mol
Exact Mass340.09
IUPAC Namemethyl 3-[[(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbothioyl]amino]propanoate
SMILESCOC(=O)CCNC(=S)[C@]1(c2cccnc2)CCCCS1=O
InChIInChI=1S/C15H20N2O3S2/c1-20-13(18)6-9-17-14(21)15(7-2-3-10-22(15)19)12-5-4-8-16-11-12/h4-5,8,11H,2-3,6-7,9-10H2,1H3,(H,17,21)/t15-,22?/m1/s1
InChIKeyYOMOAZHLOLYFGF-JGHKVMFLSA-N
XLogP1.69
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.69
H-Bond Donors ≤ 51
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 methyl 3-[[(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbothioyl]amino]propanoate?
The IUPAC name of methyl 3-[[(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbothioyl]amino]propanoate (CID 45266356) is methyl 3-[[(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbothioyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbothioyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbothioyl]amino]propanoate is COC(=O)CCNC(=S)[C@]1(c2cccnc2)CCCCS1=O.
What is the InChIKey of methyl 3-[[(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbothioyl]amino]propanoate?
The InChIKey is YOMOAZHLOLYFGF-JGHKVMFLSA-N. The full InChI is InChI=1S/C15H20N2O3S2/c1-20-13(18)6-9-17-14(21)15(7-2-3-10-22(15)19)12-5-4-8-16-11-12/h4-5,8,11H,2-3,6-7,9-10H2,1H3,(H,17,21)/t15-,22?/m1/s1.
What are the key properties of methyl 3-[[(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbothioyl]amino]propanoate?
methyl 3-[[(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbothioyl]amino]propanoate has a molecular weight of 340.47 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbothioyl]amino]propanoate is sourced from PubChem (CID 45266356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).