6-methyl-5-(3-methylbutyl)-2-sulfanylidene-1H-pyrimidin-4-one

C10H16N2OS — CID 705039

IUPAC6-methyl-5-(3-methylbutyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1CCC(C)C
InChIInChI=1S/C10H16N2OS/c1-6(2)4-5-8-7(3)11-10(14)12-9(8)13/h6H,4-5H2,1-3H3,(H2,11,12,13,14)
InChIKeyUZPPDSZWSKASDE-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.33
Rot. Bonds3

About 6-methyl-5-(3-methylbutyl)-2-sulfanylidene-1H-pyrimidin-4-one

6-methyl-5-(3-methylbutyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 705039) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 6-methyl-5-(3-methylbutyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-5-(3-methylbutyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID705039
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name6-methyl-5-(3-methylbutyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1CCC(C)C
InChIInChI=1S/C10H16N2OS/c1-6(2)4-5-8-7(3)11-10(14)12-9(8)13/h6H,4-5H2,1-3H3,(H2,11,12,13,14)
InChIKeyUZPPDSZWSKASDE-UHFFFAOYSA-N
XLogP2.33
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.33
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 6-methyl-5-(3-methylbutyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-methyl-5-(3-methylbutyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 705039) is 6-methyl-5-(3-methylbutyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-methyl-5-(3-methylbutyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-methyl-5-(3-methylbutyl)-2-sulfanylidene-1H-pyrimidin-4-one is Cc1[nH]c(=S)[nH]c(=O)c1CCC(C)C.
What is the InChIKey of 6-methyl-5-(3-methylbutyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is UZPPDSZWSKASDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-6(2)4-5-8-7(3)11-10(14)12-9(8)13/h6H,4-5H2,1-3H3,(H2,11,12,13,14).
What are the key properties of 6-methyl-5-(3-methylbutyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-methyl-5-(3-methylbutyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 212.32 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(3-methylbutyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 705039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).