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

C10H12N4OS2 — CID 8774924

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C10H12N4OS2/c1-2-12-9(11)17-6-7-5-8(15)14-3-4-16-10(14)13-7/h3-5H,2,6H2,1H3,(H2,11,12)
InChIKeyNTNJKQWKWCENTR-UHFFFAOYSA-N
MW268.37 g/mol
LogP1.32
Rot. Bonds3

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-ethylcarbamimidothioate (PubChem CID 8774924) has the molecular formula C10H12N4OS2 and a molecular weight of 268.37 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-ethylcarbamimidothioate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-ethylcarbamimidothioate
PubChem CID8774924
Molecular FormulaC10H12N4OS2
Molecular Weight268.37 g/mol
Exact Mass268.05
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C10H12N4OS2/c1-2-12-9(11)17-6-7-5-8(15)14-3-4-16-10(14)13-7/h3-5H,2,6H2,1H3,(H2,11,12)
InChIKeyNTNJKQWKWCENTR-UHFFFAOYSA-N
XLogP1.32
TPSA72.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 51.32
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'-ethylcarbamimidothioate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-ethylcarbamimidothioate (CID 8774924) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-ethylcarbamimidothioate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-ethylcarbamimidothioate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-ethylcarbamimidothioate is CC/N=C(\N)SCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-ethylcarbamimidothioate?
The InChIKey is NTNJKQWKWCENTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS2/c1-2-12-9(11)17-6-7-5-8(15)14-3-4-16-10(14)13-7/h3-5H,2,6H2,1H3,(H2,11,12).
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-ethylcarbamimidothioate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-ethylcarbamimidothioate has a molecular weight of 268.37 g/mol, XLogP of 1.32, 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'-ethylcarbamimidothioate is sourced from PubChem (CID 8774924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).