5-methyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one

C8H12N2OS — CID 2730618

IUPAC5-methyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCc1[nH]c(=S)[nH]c(=O)c1C
InChIInChI=1S/C8H12N2OS/c1-3-4-6-5(2)7(11)10-8(12)9-6/h3-4H2,1-2H3,(H2,9,10,11,12)
InChIKeyQXMXPBXTCHPYTR-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.69
Rot. Bonds2

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

5-methyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 2730618) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 5-methyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID2730618
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name5-methyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCc1[nH]c(=S)[nH]c(=O)c1C
InChIInChI=1S/C8H12N2OS/c1-3-4-6-5(2)7(11)10-8(12)9-6/h3-4H2,1-2H3,(H2,9,10,11,12)
InChIKeyQXMXPBXTCHPYTR-UHFFFAOYSA-N
XLogP1.69
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-methyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 2730618) is 5-methyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-methyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-methyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one is CCCc1[nH]c(=S)[nH]c(=O)c1C.
What is the InChIKey of 5-methyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is QXMXPBXTCHPYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-3-4-6-5(2)7(11)10-8(12)9-6/h3-4H2,1-2H3,(H2,9,10,11,12).
What are the key properties of 5-methyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-methyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 184.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 2730618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).