2-butan-2-ylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one

C13H16N2OS2 — CID 135511205

IUPAC2-butan-2-ylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2cccs2)cc(=O)[nH]1
InChIInChI=1S/C13H16N2OS2/c1-3-9(2)18-13-14-10(8-12(16)15-13)7-11-5-4-6-17-11/h4-6,8-9H,3,7H2,1-2H3,(H,14,15,16)
InChIKeyUHXYCZSXZQPXCD-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.31
Rot. Bonds5

About 2-butan-2-ylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one

2-butan-2-ylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 135511205) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
PubChem CID135511205
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name2-butan-2-ylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2cccs2)cc(=O)[nH]1
InChIInChI=1S/C13H16N2OS2/c1-3-9(2)18-13-14-10(8-12(16)15-13)7-11-5-4-6-17-11/h4-6,8-9H,3,7H2,1-2H3,(H,14,15,16)
InChIKeyUHXYCZSXZQPXCD-UHFFFAOYSA-N
XLogP3.31
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one (CID 135511205) is 2-butan-2-ylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2cccs2)cc(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is UHXYCZSXZQPXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-3-9(2)18-13-14-10(8-12(16)15-13)7-11-5-4-6-17-11/h4-6,8-9H,3,7H2,1-2H3,(H,14,15,16).
What are the key properties of 2-butan-2-ylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 280.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135511205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).