4-methyl-2-methylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one

C9H12N2OS — CID 135421563

IUPAC4-methyl-2-methylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one
SMILESC=CCc1c(C)nc(SC)[nH]c1=O
InChIInChI=1S/C9H12N2OS/c1-4-5-7-6(2)10-9(13-3)11-8(7)12/h4H,1,5H2,2-3H3,(H,10,11,12)
InChIKeyPJQCYYYPVNSTOK-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.53
Rot. Bonds3

About 4-methyl-2-methylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one

4-methyl-2-methylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one (PubChem CID 135421563) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 4-methyl-2-methylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-methylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one
PubChem CID135421563
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name4-methyl-2-methylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one
SMILESC=CCc1c(C)nc(SC)[nH]c1=O
InChIInChI=1S/C9H12N2OS/c1-4-5-7-6(2)10-9(13-3)11-8(7)12/h4H,1,5H2,2-3H3,(H,10,11,12)
InChIKeyPJQCYYYPVNSTOK-UHFFFAOYSA-N
XLogP1.53
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-2-(methylthio)-6-propyl-4(3H)-pyrimidinone
CID 135418969
2-(Allylthio)-6-methyl-5-(2-methyl-2-propen-1-yl)-4-pyrimidinol
CID 135401791
6-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-4-one
CID 135418926
5-Allyl-2-amino-6-methylpyrimidin-4-ol
CID 135426856
Cambridge id 6966673
CID 135449182
5-allyl-2-(isopropylthio)-6-methyl-4(3H)-pyrimidinone
CID 135452183
2-[(5-Allyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetamide
CID 135471487
2-(Allylthio)-5-butyl-6-methyl-4-pyrimidinol
CID 135460592
6-methyl-5-prop-2-enyl-2-propylsulfanyl-1H-pyrimidin-4-one
CID 135406829
6-Ethyl-5-methyl-2-methylsulfanyl-pyrimidin-4-ol
CID 135450645
2-(5-Ethyl-4-hydroxy-6-propyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 135431903
2-(cyclopropylmethylsulfanyl)-5-prop-2-enyl-4-propyl-1H-pyrimidin-6-one
CID 135408226

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-methylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-methylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one (CID 135421563) is 4-methyl-2-methylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-methylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-methylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one is C=CCc1c(C)nc(SC)[nH]c1=O.
What is the InChIKey of 4-methyl-2-methylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one?
The InChIKey is PJQCYYYPVNSTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-4-5-7-6(2)10-9(13-3)11-8(7)12/h4H,1,5H2,2-3H3,(H,10,11,12).
What are the key properties of 4-methyl-2-methylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one?
4-methyl-2-methylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one has a molecular weight of 196.27 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-methylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135421563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).