5-propan-2-yl-2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one

C12H14N2OS2 — CID 15866933

IUPAC5-propan-2-yl-2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one
SMILESCC(C)c1c(Cc2cccs2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C12H14N2OS2/c1-7(2)10-9(6-8-4-3-5-17-8)13-12(16)14-11(10)15/h3-5,7H,6H2,1-2H3,(H2,13,14,15,16)
InChIKeyZJZAXURZXHRKAV-UHFFFAOYSA-N
MW266.39 g/mol
LogP3.21
Rot. Bonds3

About 5-propan-2-yl-2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one

5-propan-2-yl-2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one (PubChem CID 15866933) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 5-propan-2-yl-2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-propan-2-yl-2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one
PubChem CID15866933
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name5-propan-2-yl-2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one
SMILESCC(C)c1c(Cc2cccs2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C12H14N2OS2/c1-7(2)10-9(6-8-4-3-5-17-8)13-12(16)14-11(10)15/h3-5,7H,6H2,1-2H3,(H2,13,14,15,16)
InChIKeyZJZAXURZXHRKAV-UHFFFAOYSA-N
XLogP3.21
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-propan-2-yl-2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one?
The IUPAC name of 5-propan-2-yl-2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one (CID 15866933) is 5-propan-2-yl-2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one.
What is the SMILES notation for 5-propan-2-yl-2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one?
The canonical SMILES for 5-propan-2-yl-2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one is CC(C)c1c(Cc2cccs2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-propan-2-yl-2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one?
The InChIKey is ZJZAXURZXHRKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-7(2)10-9(6-8-4-3-5-17-8)13-12(16)14-11(10)15/h3-5,7H,6H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 5-propan-2-yl-2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one?
5-propan-2-yl-2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one has a molecular weight of 266.39 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one is sourced from PubChem (CID 15866933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).