5-[(4-butoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C16H20N2O2S — CID 83951954

IUPAC5-[(4-butoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCCOc1ccc(Cc2c(C)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C16H20N2O2S/c1-3-4-9-20-13-7-5-12(6-8-13)10-14-11(2)17-16(21)18-15(14)19/h5-8H,3-4,9-10H2,1-2H3,(H2,17,18,19,21)
InChIKeyCFKJSUVLZLWMIN-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.51
Rot. Bonds6

About 5-[(4-butoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

5-[(4-butoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 83951954) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 5-[(4-butoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-butoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID83951954
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name5-[(4-butoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCCOc1ccc(Cc2c(C)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C16H20N2O2S/c1-3-4-9-20-13-7-5-12(6-8-13)10-14-11(2)17-16(21)18-15(14)19/h5-8H,3-4,9-10H2,1-2H3,(H2,17,18,19,21)
InChIKeyCFKJSUVLZLWMIN-UHFFFAOYSA-N
XLogP3.51
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 931559
5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 46706312
5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 2730678
6-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 83953435
2-[(4-butoxyphenyl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 142654790
5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one
CID 53417824
5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83952615
1-butoxy-4-[(4-methoxyphenyl)methyl]benzene
CID 145063136
5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83950685
3-(4-butoxyphenyl)propyl methanesulfonate
CID 19688447
N-[(4-butoxyphenyl)methyl]methanesulfonamide
CID 22246920
6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 82554292

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(4-butoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 83951954) is 5-[(4-butoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(4-butoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(4-butoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is CCCCOc1ccc(Cc2c(C)[nH]c(=S)[nH]c2=O)cc1.
What is the InChIKey of 5-[(4-butoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is CFKJSUVLZLWMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-4-9-20-13-7-5-12(6-8-13)10-14-11(2)17-16(21)18-15(14)19/h5-8H,3-4,9-10H2,1-2H3,(H2,17,18,19,21).
What are the key properties of 5-[(4-butoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(4-butoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 304.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 83951954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).