4-benzyl-2-(methylsulfanylmethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one

C16H20N2OS2 — CID 135484529

IUPAC4-benzyl-2-(methylsulfanylmethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCSCSc1nc(Cc2ccccc2)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C16H20N2OS2/c1-11(2)14-13(9-12-7-5-4-6-8-12)17-16(18-15(14)19)21-10-20-3/h4-8,11H,9-10H2,1-3H3,(H,17,18,19)
InChIKeyXLGHKMOZFKHHSR-UHFFFAOYSA-N
MW320.48 g/mol
LogP3.90
Rot. Bonds6

About 4-benzyl-2-(methylsulfanylmethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one

4-benzyl-2-(methylsulfanylmethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135484529) has the molecular formula C16H20N2OS2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 4-benzyl-2-(methylsulfanylmethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-(methylsulfanylmethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135484529
Molecular FormulaC16H20N2OS2
Molecular Weight320.48 g/mol
Exact Mass320.10
IUPAC Name4-benzyl-2-(methylsulfanylmethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCSCSc1nc(Cc2ccccc2)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C16H20N2OS2/c1-11(2)14-13(9-12-7-5-4-6-8-12)17-16(18-15(14)19)21-10-20-3/h4-8,11H,9-10H2,1-3H3,(H,17,18,19)
InChIKeyXLGHKMOZFKHHSR-UHFFFAOYSA-N
XLogP3.90
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135401050
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
2-[(4-Methylbenzyl)sulfanyl]-3,5,6,7-Tetrahydro-4h-Cyclopenta[d]pyrimidin-4-One
CID 135412231
6-[1-(2,6-Difluorophenyl)ethyl]-5-methyl-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402741
2-(Butan-2-ylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402742
2-(Cyclopentylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402743
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
6-Benzyl-5-methyl-2-(3-methylbenzylthio)pyrimidin-4(3H)-one
CID 135924223
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224
6-Benzyl-5-methyl-2-(benzylthio)pyrimidin-4(3H)-one
CID 136086741
6-Benzyl-5-methyl-2-(2-methylbenzylthio)pyrimidin-4(3H)-one
CID 136086743

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(methylsulfanylmethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-(methylsulfanylmethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one (CID 135484529) is 4-benzyl-2-(methylsulfanylmethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-(methylsulfanylmethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-(methylsulfanylmethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one is CSCSc1nc(Cc2ccccc2)c(C(C)C)c(=O)[nH]1.
What is the InChIKey of 4-benzyl-2-(methylsulfanylmethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is XLGHKMOZFKHHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS2/c1-11(2)14-13(9-12-7-5-4-6-8-12)17-16(18-15(14)19)21-10-20-3/h4-8,11H,9-10H2,1-3H3,(H,17,18,19).
What are the key properties of 4-benzyl-2-(methylsulfanylmethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one?
4-benzyl-2-(methylsulfanylmethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 320.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(methylsulfanylmethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135484529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).