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

C12H16N4OS2 — CID 8776223

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-butylcarbamimidothioate
SMILESCCCC/N=C(\N)SCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C12H16N4OS2/c1-2-3-4-14-11(13)19-8-9-7-10(17)16-5-6-18-12(16)15-9/h5-7H,2-4,8H2,1H3,(H2,13,14)
InChIKeyHSPOWHQOXJWDBN-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.10
Rot. Bonds5

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-butylcarbamimidothioate (PubChem CID 8776223) has the molecular formula C12H16N4OS2 and a molecular weight of 296.42 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-butylcarbamimidothioate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-butylcarbamimidothioate
PubChem CID8776223
Molecular FormulaC12H16N4OS2
Molecular Weight296.42 g/mol
Exact Mass296.08
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-butylcarbamimidothioate
SMILESCCCC/N=C(\N)SCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C12H16N4OS2/c1-2-3-4-14-11(13)19-8-9-7-10(17)16-5-6-18-12(16)15-9/h5-7H,2-4,8H2,1H3,(H2,13,14)
InChIKeyHSPOWHQOXJWDBN-UHFFFAOYSA-N
XLogP2.10
TPSA72.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-butylcarbamimidothioate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-butylcarbamimidothioate (CID 8776223) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-butylcarbamimidothioate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-butylcarbamimidothioate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-butylcarbamimidothioate is CCCC/N=C(\N)SCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-butylcarbamimidothioate?
The InChIKey is HSPOWHQOXJWDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS2/c1-2-3-4-14-11(13)19-8-9-7-10(17)16-5-6-18-12(16)15-9/h5-7H,2-4,8H2,1H3,(H2,13,14).
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-butylcarbamimidothioate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-butylcarbamimidothioate has a molecular weight of 296.42 g/mol, XLogP of 2.10, 5 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'-butylcarbamimidothioate is sourced from PubChem (CID 8776223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).