2-methylsulfanyl-5-propan-2-yl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one

C13H16N2OS2 — CID 135463667

IUPAC2-methylsulfanyl-5-propan-2-yl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
SMILESCSc1nc(Cc2cccs2)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C13H16N2OS2/c1-8(2)11-10(7-9-5-4-6-18-9)14-13(17-3)15-12(11)16/h4-6,8H,7H2,1-3H3,(H,14,15,16)
InChIKeyGVADHWUYPFVBSP-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.27
Rot. Bonds4

About 2-methylsulfanyl-5-propan-2-yl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one

2-methylsulfanyl-5-propan-2-yl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 135463667) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 2-methylsulfanyl-5-propan-2-yl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methylsulfanyl-5-propan-2-yl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
PubChem CID135463667
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name2-methylsulfanyl-5-propan-2-yl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
SMILESCSc1nc(Cc2cccs2)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C13H16N2OS2/c1-8(2)11-10(7-9-5-4-6-18-9)14-13(17-3)15-12(11)16/h4-6,8H,7H2,1-3H3,(H,14,15,16)
InChIKeyGVADHWUYPFVBSP-UHFFFAOYSA-N
XLogP3.27
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-propan-2-yl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-methylsulfanyl-5-propan-2-yl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one (CID 135463667) is 2-methylsulfanyl-5-propan-2-yl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methylsulfanyl-5-propan-2-yl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methylsulfanyl-5-propan-2-yl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one is CSc1nc(Cc2cccs2)c(C(C)C)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-5-propan-2-yl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is GVADHWUYPFVBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-8(2)11-10(7-9-5-4-6-18-9)14-13(17-3)15-12(11)16/h4-6,8H,7H2,1-3H3,(H,14,15,16).
What are the key properties of 2-methylsulfanyl-5-propan-2-yl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
2-methylsulfanyl-5-propan-2-yl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 280.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-propan-2-yl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135463667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).