6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C11H12N2OS2 — CID 83951675

IUPAC6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1ccsc1Cc1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H12N2OS2/c1-6-3-4-16-9(6)5-8-7(2)12-11(15)13-10(8)14/h3-4H,5H2,1-2H3,(H2,12,13,14,15)
InChIKeyAYWXMQMDKLXGTK-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.70
Rot. Bonds2

About 6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 83951675) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID83951675
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1ccsc1Cc1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H12N2OS2/c1-6-3-4-16-9(6)5-8-7(2)12-11(15)13-10(8)14/h3-4H,5H2,1-2H3,(H2,12,13,14,15)
InChIKeyAYWXMQMDKLXGTK-UHFFFAOYSA-N
XLogP2.70
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.70
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 6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 83951675) is 6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is Cc1ccsc1Cc1c(C)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is AYWXMQMDKLXGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-6-3-4-16-9(6)5-8-7(2)12-11(15)13-10(8)14/h3-4H,5H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 252.36 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 83951675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).