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

C15H18N2OS2 — CID 135499677

IUPAC2-butan-2-ylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(CSc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C15H18N2OS2/c1-3-11(2)20-15-16-12(9-14(18)17-15)10-19-13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3,(H,16,17,18)
InChIKeyWNMUODCZHAZJBL-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.95
Rot. Bonds6

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

2-butan-2-ylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 135499677) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID135499677
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC Name2-butan-2-ylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(CSc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C15H18N2OS2/c1-3-11(2)20-15-16-12(9-14(18)17-15)10-19-13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3,(H,16,17,18)
InChIKeyWNMUODCZHAZJBL-UHFFFAOYSA-N
XLogP3.95
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ST50189370
CID 135412240
2-(Benzylsulfanyl)-6-methylpyrimidin-4-ol
CID 135412224
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(phenylsulfanyl)acetamide
CID 977158
6-Methyl-2-({2-[(4-methylphenyl)thio]ethyl}thio)-4-pyrimidinol
CID 135414632
6-Amino-2-({2-[(4-methylphenyl)thio]ethyl}thio)-4-pyrimidinol
CID 135547340
6-Amino-2-{[2-(phenylthio)ethyl]thio}-4-pyrimidinol
CID 135547407
2-(cinnamylthio)-6-ethylpyrimidin-4(3H)-one
CID 135561498
6-ethyl-2-(phenethylthio)pyrimidin-4(3H)-one
CID 135561607
4-amino-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one
CID 135749818
6-Methyl-2-phenethylsulfanyl-1H-pyrimidin-4-one
CID 135401676
2-(cinnamylthio)-6-methylpyrimidin-4(1H)-one
CID 135448737
6-Amino-2-({2-[(2-fluorophenyl)sulfanyl]ethyl}sulfanyl)-4(3H)-pyrimidinone
CID 135543506

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one (CID 135499677) is 2-butan-2-ylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one is CCC(C)Sc1nc(CSc2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is WNMUODCZHAZJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS2/c1-3-11(2)20-15-16-12(9-14(18)17-15)10-19-13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3,(H,16,17,18).
What are the key properties of 2-butan-2-ylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 306.46 g/mol, XLogP of 3.95, 6 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-(phenylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135499677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).