2-butan-2-ylsulfanyl-4-(thiophen-3-ylmethyl)-1H-pyrimidin-6-one

C13H16N2OS2 — CID 135511208

IUPAC2-butan-2-ylsulfanyl-4-(thiophen-3-ylmethyl)-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccsc2)cc(=O)[nH]1
InChIInChI=1S/C13H16N2OS2/c1-3-9(2)18-13-14-11(7-12(16)15-13)6-10-4-5-17-8-10/h4-5,7-9H,3,6H2,1-2H3,(H,14,15,16)
InChIKeyIGRVWROGSIBQCA-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.31
Rot. Bonds5

About 2-butan-2-ylsulfanyl-4-(thiophen-3-ylmethyl)-1H-pyrimidin-6-one

2-butan-2-ylsulfanyl-4-(thiophen-3-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 135511208) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-(thiophen-3-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-(thiophen-3-ylmethyl)-1H-pyrimidin-6-one
PubChem CID135511208
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name2-butan-2-ylsulfanyl-4-(thiophen-3-ylmethyl)-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccsc2)cc(=O)[nH]1
InChIInChI=1S/C13H16N2OS2/c1-3-9(2)18-13-14-11(7-12(16)15-13)6-10-4-5-17-8-10/h4-5,7-9H,3,6H2,1-2H3,(H,14,15,16)
InChIKeyIGRVWROGSIBQCA-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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Related Compounds

2-sec-butylsulfanyl-4-(2-thienylmethyl)-1H-pyrimidin-6-one
CID 135511205
2-cyclopentylsulfanyl-4-(2-thienylmethyl)-1H-pyrimidin-6-one
CID 135511206
2-cyclohexylsulfanyl-4-(2-thienylmethyl)-1H-pyrimidin-6-one
CID 135511207
2-cyclopentylsulfanyl-4-(3-thienylmethyl)-1H-pyrimidin-6-one
CID 135511209
2-cyclohexylsulfanyl-4-(3-thienylmethyl)-1H-pyrimidin-6-one
CID 135511210
5-Fluoro-6-[(thiophen-3-yl)methyl]-3,4-dihydropyrimidin-4-one
CID 168017561
5-methyl-2-(methylsulfanylmethylsulfanyl)-4-(2-thienylmethyl)-1H-pyrimidin-6-one
CID 136354358
5-methyl-2-(2-methylsulfanylethylsulfanyl)-4-(2-thienylmethyl)-1H-pyrimidin-6-one
CID 136354359
2-Allylthio-5-isopropyl-6-(thien-2-ylmethyl)-pyrimidin-4(3h)-one
CID 135407383
5-Isopropyl-2-methylthio-6-(thien-2-ylmethyl)-pyrimidine-4(3h)-one
CID 135463667
4-hydroxy-2-methylsulfanyl-5-thiophen-3-yl-1H-pyrimidin-6-one
CID 69343542
6-Methyl-2-[(thiophen-3-ylmethyl)sulfanyl]pyrimidin-4-ol
CID 136078667

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-(thiophen-3-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-(thiophen-3-ylmethyl)-1H-pyrimidin-6-one (CID 135511208) is 2-butan-2-ylsulfanyl-4-(thiophen-3-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-(thiophen-3-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-(thiophen-3-ylmethyl)-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2ccsc2)cc(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-(thiophen-3-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is IGRVWROGSIBQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-3-9(2)18-13-14-11(7-12(16)15-13)6-10-4-5-17-8-10/h4-5,7-9H,3,6H2,1-2H3,(H,14,15,16).
What are the key properties of 2-butan-2-ylsulfanyl-4-(thiophen-3-ylmethyl)-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-(thiophen-3-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-3-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135511208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).