(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-cyclopentylcarbamimidothioate

C13H16N4OS2 — CID 8775132

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-cyclopentylcarbamimidothioate
SMILESN/C(=N\C1CCCC1)SCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C13H16N4OS2/c14-12(15-9-3-1-2-4-9)20-8-10-7-11(18)17-5-6-19-13(17)16-10/h5-7,9H,1-4,8H2,(H2,14,15)
InChIKeyWCLGTFUSKNUEMW-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.25
Rot. Bonds3

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-cyclopentylcarbamimidothioate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-cyclopentylcarbamimidothioate (PubChem CID 8775132) has the molecular formula C13H16N4OS2 and a molecular weight of 308.43 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-cyclopentylcarbamimidothioate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-cyclopentylcarbamimidothioate
PubChem CID8775132
Molecular FormulaC13H16N4OS2
Molecular Weight308.43 g/mol
Exact Mass308.08
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-cyclopentylcarbamimidothioate
SMILESN/C(=N\C1CCCC1)SCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C13H16N4OS2/c14-12(15-9-3-1-2-4-9)20-8-10-7-11(18)17-5-6-19-13(17)16-10/h5-7,9H,1-4,8H2,(H2,14,15)
InChIKeyWCLGTFUSKNUEMW-UHFFFAOYSA-N
XLogP2.25
TPSA72.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-cyclopentylcarbamimidothioate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-cyclopentylcarbamimidothioate (CID 8775132) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-cyclopentylcarbamimidothioate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-cyclopentylcarbamimidothioate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-cyclopentylcarbamimidothioate is N/C(=N\C1CCCC1)SCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-cyclopentylcarbamimidothioate?
The InChIKey is WCLGTFUSKNUEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS2/c14-12(15-9-3-1-2-4-9)20-8-10-7-11(18)17-5-6-19-13(17)16-10/h5-7,9H,1-4,8H2,(H2,14,15).
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-cyclopentylcarbamimidothioate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-cyclopentylcarbamimidothioate has a molecular weight of 308.43 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-cyclopentylcarbamimidothioate is sourced from PubChem (CID 8775132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).