6-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C11H12N2OS — CID 3148105

IUPAC6-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2sc3nc[nH]c(=O)c3c2C1
InChIInChI=1S/C11H12N2OS/c1-6-2-3-8-7(4-6)9-10(14)12-5-13-11(9)15-8/h5-6H,2-4H2,1H3,(H,12,13,14)
InChIKeyDRGDPMWHYDIOAW-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.11
Rot. Bonds

About 6-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

6-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3148105) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 6-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3148105
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name6-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2sc3nc[nH]c(=O)c3c2C1
InChIInChI=1S/C11H12N2OS/c1-6-2-3-8-7(4-6)9-10(14)12-5-13-11(9)15-8/h5-6H,2-4H2,1H3,(H,12,13,14)
InChIKeyDRGDPMWHYDIOAW-UHFFFAOYSA-N
XLogP2.11
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3148105) is 6-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2sc3nc[nH]c(=O)c3c2C1.
What is the InChIKey of 6-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is DRGDPMWHYDIOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-6-2-3-8-7(4-6)9-10(14)12-5-13-11(9)15-8/h5-6H,2-4H2,1H3,(H,12,13,14).
What are the key properties of 6-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
6-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 220.30 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3148105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).