2-(2-tert-butylsulfanylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C11H16N4OS2 — CID 133275856

IUPAC2-(2-tert-butylsulfanylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)(C)SCCNc1nn2c(=O)ccnc2s1
InChIInChI=1S/C11H16N4OS2/c1-11(2,3)17-7-6-12-9-14-15-8(16)4-5-13-10(15)18-9/h4-5H,6-7H2,1-3H3,(H,12,14)
InChIKeyMYBWXWQYVLOFKS-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.09
Rot. Bonds4

About 2-(2-tert-butylsulfanylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-(2-tert-butylsulfanylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133275856) has the molecular formula C11H16N4OS2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 2-(2-tert-butylsulfanylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2-tert-butylsulfanylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133275856
Molecular FormulaC11H16N4OS2
Molecular Weight284.41 g/mol
Exact Mass284.08
IUPAC Name2-(2-tert-butylsulfanylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)(C)SCCNc1nn2c(=O)ccnc2s1
InChIInChI=1S/C11H16N4OS2/c1-11(2,3)17-7-6-12-9-14-15-8(16)4-5-13-10(15)18-9/h4-5H,6-7H2,1-3H3,(H,12,14)
InChIKeyMYBWXWQYVLOFKS-UHFFFAOYSA-N
XLogP2.09
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(tert-butylamino)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133276298
2-(2-hydroxyethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 131160530
2-[2-(2-tert-butylphenoxy)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133293611
2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133415084
2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133311802
2-[3-(3-bromophenyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133293811
2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 95636435
2-[4-(methylsulfanylmethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133286994
2-[(3-methyl-3-phenylbutan-2-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133349957
2-[2-(3-phenylmethoxyphenyl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133415563
2-bromo-5-methoxy-N-[3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]benzamide
CID 133295582
2-[[2-(2-methylimidazol-1-yl)phenyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 47087219

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfanylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(2-tert-butylsulfanylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133275856) is 2-(2-tert-butylsulfanylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(2-tert-butylsulfanylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(2-tert-butylsulfanylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(C)(C)SCCNc1nn2c(=O)ccnc2s1.
What is the InChIKey of 2-(2-tert-butylsulfanylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is MYBWXWQYVLOFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS2/c1-11(2,3)17-7-6-12-9-14-15-8(16)4-5-13-10(15)18-9/h4-5H,6-7H2,1-3H3,(H,12,14).
What are the key properties of 2-(2-tert-butylsulfanylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(2-tert-butylsulfanylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 284.41 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfanylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133275856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).