(4Z)-4-benzylidene-5,5-dimethyl-2-methylsulfanyl-1H-pyrimidin-6-one

C14H16N2OS — CID 135580499

IUPAC(4Z)-4-benzylidene-5,5-dimethyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSC1=N/C(=C\c2ccccc2)C(C)(C)C(=O)N1
InChIInChI=1S/C14H16N2OS/c1-14(2)11(9-10-7-5-4-6-8-10)15-13(18-3)16-12(14)17/h4-9H,1-3H3,(H,15,16,17)/b11-9-
InChIKeyRIFGLRPLDVBMPO-LUAWRHEFSA-N
MW260.36 g/mol
LogP2.90
Rot. Bonds1

About (4Z)-4-benzylidene-5,5-dimethyl-2-methylsulfanyl-1H-pyrimidin-6-one

(4Z)-4-benzylidene-5,5-dimethyl-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135580499) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is (4Z)-4-benzylidene-5,5-dimethyl-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name(4Z)-4-benzylidene-5,5-dimethyl-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID135580499
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name(4Z)-4-benzylidene-5,5-dimethyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSC1=N/C(=C\c2ccccc2)C(C)(C)C(=O)N1
InChIInChI=1S/C14H16N2OS/c1-14(2)11(9-10-7-5-4-6-8-10)15-13(18-3)16-12(14)17/h4-9H,1-3H3,(H,15,16,17)/b11-9-
InChIKeyRIFGLRPLDVBMPO-LUAWRHEFSA-N
XLogP2.90
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4E)-2-cyclopentylsulfanyl-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-1H-pyrimidin-6-one
CID 135524560
(4E)-2-cyclohexylsulfanyl-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-1H-pyrimidin-6-one
CID 135524590
(5R)-2-methylsulfanyl-5-phenyl-1H-pyrimidine-4,6-dione
CID 129385795
(4Z)-2-methylsulfanyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one
CID 137201426
(6Z)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one
CID 15306310
(6E)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one
CID 5471191
(3E,4Z)-3-benzylidene-4-(methylsulfanylmethylidene)pyrrolidine
CID 101038677
(5E)-5-benzylidene-1-methyl-2-methyliminoimidazolidin-4-one
CID 136665060
(5E)-5-benzylidene-3-methyl-1,2-dihydro-1,2,4-triazin-6-one
CID 17463875
(5E)-5-benzylideneimidazolidine-2,4-dione;ethane
CID 91247316
3-methylsulfanyl-4-[(E)-2-phenylethenyl]pyrrole-2,5-dione
CID 102340053
(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6368377

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-benzylidene-5,5-dimethyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of (4Z)-4-benzylidene-5,5-dimethyl-2-methylsulfanyl-1H-pyrimidin-6-one (CID 135580499) is (4Z)-4-benzylidene-5,5-dimethyl-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for (4Z)-4-benzylidene-5,5-dimethyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for (4Z)-4-benzylidene-5,5-dimethyl-2-methylsulfanyl-1H-pyrimidin-6-one is CSC1=N/C(=C\c2ccccc2)C(C)(C)C(=O)N1.
What is the InChIKey of (4Z)-4-benzylidene-5,5-dimethyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is RIFGLRPLDVBMPO-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-14(2)11(9-10-7-5-4-6-8-10)15-13(18-3)16-12(14)17/h4-9H,1-3H3,(H,15,16,17)/b11-9-.
What are the key properties of (4Z)-4-benzylidene-5,5-dimethyl-2-methylsulfanyl-1H-pyrimidin-6-one?
(4Z)-4-benzylidene-5,5-dimethyl-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 260.36 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-5,5-dimethyl-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135580499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).