7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H11N5O2S3 — CID 135680910

IUPAC7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCSc1nn2c(=O)cc(CSc3nc(C)cc(=O)[nH]3)nc2s1
InChIInChI=1S/C12H11N5O2S3/c1-6-3-8(18)15-10(13-6)21-5-7-4-9(19)17-11(14-7)22-12(16-17)20-2/h3-4H,5H2,1-2H3,(H,13,15,18)
InChIKeyNTAMVRCKECFAIE-UHFFFAOYSA-N
MW353.45 g/mol
LogP1.56
Rot. Bonds4

About 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 135680910) has the molecular formula C12H11N5O2S3 and a molecular weight of 353.45 g/mol. Its IUPAC name is 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID135680910
Molecular FormulaC12H11N5O2S3
Molecular Weight353.45 g/mol
Exact Mass353.01
IUPAC Name7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCSc1nn2c(=O)cc(CSc3nc(C)cc(=O)[nH]3)nc2s1
InChIInChI=1S/C12H11N5O2S3/c1-6-3-8(18)15-10(13-6)21-5-7-4-9(19)17-11(14-7)22-12(16-17)20-2/h3-4H,5H2,1-2H3,(H,13,15,18)
InChIKeyNTAMVRCKECFAIE-UHFFFAOYSA-N
XLogP1.56
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 135680910) is 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CSc1nn2c(=O)cc(CSc3nc(C)cc(=O)[nH]3)nc2s1.
What is the InChIKey of 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is NTAMVRCKECFAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S3/c1-6-3-8(18)15-10(13-6)21-5-7-4-9(19)17-11(14-7)22-12(16-17)20-2/h3-4H,5H2,1-2H3,(H,13,15,18).
What are the key properties of 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 353.45 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 135680910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).