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

C12H14N2OS2 — CID 2920461

IUPAC3,7-dimethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3[nH]c(=S)n(C)c(=O)c23)C1
InChIInChI=1S/C12H14N2OS2/c1-6-3-4-7-8(5-6)17-10-9(7)11(15)14(2)12(16)13-10/h6H,3-5H2,1-2H3,(H,13,16)
InChIKeyBFMZVAGSDKNEJI-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.78
Rot. Bonds

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

3,7-dimethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2920461) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 3,7-dimethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,7-dimethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2920461
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name3,7-dimethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3[nH]c(=S)n(C)c(=O)c23)C1
InChIInChI=1S/C12H14N2OS2/c1-6-3-4-7-8(5-6)17-10-9(7)11(15)14(2)12(16)13-10/h6H,3-5H2,1-2H3,(H,13,16)
InChIKeyBFMZVAGSDKNEJI-UHFFFAOYSA-N
XLogP2.78
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3,7-dimethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2920461) is 3,7-dimethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3,7-dimethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3,7-dimethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3[nH]c(=S)n(C)c(=O)c23)C1.
What is the InChIKey of 3,7-dimethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is BFMZVAGSDKNEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-6-3-4-7-8(5-6)17-10-9(7)11(15)14(2)12(16)13-10/h6H,3-5H2,1-2H3,(H,13,16).
What are the key properties of 3,7-dimethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3,7-dimethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 266.39 g/mol, XLogP of 2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2920461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).