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

C12H14N2OS2 — CID 713448

IUPAC3-ethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C12H14N2OS2/c1-2-14-11(15)9-7-5-3-4-6-8(7)17-10(9)13-12(14)16/h2-6H2,1H3,(H,13,16)
InChIKeyAIZMLSXBOPVFHY-UHFFFAOYSA-N
MW266.39 g/mol
LogP3.02
Rot. Bonds1

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

3-ethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 713448) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 3-ethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID713448
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name3-ethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C12H14N2OS2/c1-2-14-11(15)9-7-5-3-4-6-8(7)17-10(9)13-12(14)16/h2-6H2,1H3,(H,13,16)
InChIKeyAIZMLSXBOPVFHY-UHFFFAOYSA-N
XLogP3.02
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.02
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-ethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 713448) is 3-ethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-ethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is AIZMLSXBOPVFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-2-14-11(15)9-7-5-3-4-6-8(7)17-10(9)13-12(14)16/h2-6H2,1H3,(H,13,16).
What are the key properties of 3-ethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-ethyl-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 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 713448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).