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

C11H12N2OS2 — CID 139472184

IUPAC4-methyl-2-[(3-methylthiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2sccc2C)n1
InChIInChI=1S/C11H12N2OS2/c1-7-3-4-15-9(7)6-16-11-12-8(2)5-10(14)13-11/h3-5H,6H2,1-2H3,(H,12,13,14)
InChIKeyORERDFNCIQFZSQ-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.74
Rot. Bonds3

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

4-methyl-2-[(3-methylthiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 139472184) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-methyl-2-[(3-methylthiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(3-methylthiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID139472184
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name4-methyl-2-[(3-methylthiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2sccc2C)n1
InChIInChI=1S/C11H12N2OS2/c1-7-3-4-15-9(7)6-16-11-12-8(2)5-10(14)13-11/h3-5H,6H2,1-2H3,(H,12,13,14)
InChIKeyORERDFNCIQFZSQ-UHFFFAOYSA-N
XLogP2.74
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3-methylthiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(3-methylthiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one (CID 139472184) is 4-methyl-2-[(3-methylthiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(3-methylthiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(3-methylthiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCc2sccc2C)n1.
What is the InChIKey of 4-methyl-2-[(3-methylthiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is ORERDFNCIQFZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-7-3-4-15-9(7)6-16-11-12-8(2)5-10(14)13-11/h3-5H,6H2,1-2H3,(H,12,13,14).
What are the key properties of 4-methyl-2-[(3-methylthiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one?
4-methyl-2-[(3-methylthiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 252.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3-methylthiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 139472184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).