2-amino-5-benzylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C12H10N4OS2 — CID 135555955

IUPAC2-amino-5-benzylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESNc1nc2nc(SCc3ccccc3)[nH]c(=O)c2s1
InChIInChI=1S/C12H10N4OS2/c13-11-14-9-8(19-11)10(17)16-12(15-9)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,13,14,15,16,17)
InChIKeyQQOQHSHHKCCCHB-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.25
Rot. Bonds3

About 2-amino-5-benzylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

2-amino-5-benzylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 135555955) has the molecular formula C12H10N4OS2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-amino-5-benzylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-5-benzylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID135555955
Molecular FormulaC12H10N4OS2
Molecular Weight290.37 g/mol
Exact Mass290.03
IUPAC Name2-amino-5-benzylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESNc1nc2nc(SCc3ccccc3)[nH]c(=O)c2s1
InChIInChI=1S/C12H10N4OS2/c13-11-14-9-8(19-11)10(17)16-12(15-9)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,13,14,15,16,17)
InChIKeyQQOQHSHHKCCCHB-UHFFFAOYSA-N
XLogP2.25
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-5-[(3,4-dichlorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135674015
2-amino-5-[(3,5-difluorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135673990
2-amino-5-[(3,5-dichlorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135673988
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
CID 135403428
4-amino-2-benzylsulfanyl-5-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 135476467
2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 3414179
3-[(4-aminophenyl)methylsulfanyl]-6-benzyl-4H-1,2,4-triazin-5-one
CID 136923271
2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 162676807
2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 46707171
3-[(2-amino-5-benzylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]-2,2-dimethylpropan-1-ol
CID 22649007
2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135403625

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-benzylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 2-amino-5-benzylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 135555955) is 2-amino-5-benzylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 2-amino-5-benzylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 2-amino-5-benzylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Nc1nc2nc(SCc3ccccc3)[nH]c(=O)c2s1.
What is the InChIKey of 2-amino-5-benzylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is QQOQHSHHKCCCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS2/c13-11-14-9-8(19-11)10(17)16-12(15-9)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,13,14,15,16,17).
What are the key properties of 2-amino-5-benzylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
2-amino-5-benzylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 290.37 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-benzylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135555955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).