6-methyl-5-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one

C8H8N2OS — CID 1478691

IUPAC6-methyl-5-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESC#CCc1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C8H8N2OS/c1-3-4-6-5(2)9-8(12)10-7(6)11/h1H,4H2,2H3,(H2,9,10,11,12)
InChIKeyOZGWGBPFBSKPTN-UHFFFAOYSA-N
MW180.23 g/mol
LogP0.92
Rot. Bonds1

About 6-methyl-5-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one

6-methyl-5-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 1478691) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 6-methyl-5-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-5-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID1478691
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name6-methyl-5-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESC#CCc1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C8H8N2OS/c1-3-4-6-5(2)9-8(12)10-7(6)11/h1H,4H2,2H3,(H2,9,10,11,12)
InChIKeyOZGWGBPFBSKPTN-UHFFFAOYSA-N
XLogP0.92
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-methyl-5-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 1478691) is 6-methyl-5-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-methyl-5-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-methyl-5-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one is C#CCc1c(C)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-methyl-5-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is OZGWGBPFBSKPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c1-3-4-6-5(2)9-8(12)10-7(6)11/h1H,4H2,2H3,(H2,9,10,11,12).
What are the key properties of 6-methyl-5-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one?
6-methyl-5-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 180.23 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 1478691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).