1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dione

C18H22N2O2S — CID 170124569

IUPAC1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dione
SMILESC=C(SCCCCCCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C18H22N2O2S/c1-15(16-9-5-4-6-10-16)23-14-8-3-2-7-12-20-13-11-17(21)19-18(20)22/h4-6,9-11,13H,1-3,7-8,12,14H2,(H,19,21,22)
InChIKeyBFWZKVHTRYREAS-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.50
Rot. Bonds9

About 1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dione

1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dione (PubChem CID 170124569) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dione
PubChem CID170124569
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dione
SMILESC=C(SCCCCCCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C18H22N2O2S/c1-15(16-9-5-4-6-10-16)23-14-8-3-2-7-12-20-13-11-17(21)19-18(20)22/h4-6,9-11,13H,1-3,7-8,12,14H2,(H,19,21,22)
InChIKeyBFWZKVHTRYREAS-UHFFFAOYSA-N
XLogP3.50
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate
CID 151246005
N-[2-(2,4-dioxopyrimidin-1-yl)ethyl]benzamide
CID 130431983
1-(6-triphenylsilyloxyhexyl)pyrimidine-2,4-dione
CID 11655779
6-(2,4-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate
CID 170124459
1-butylpyrimidine-2,4-dione;methanol;palladium
CID 178051996
4-(2,4-dioxopyrimidin-1-yl)butanoate
CID 6954146
5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid
CID 91326769
1-(5-hydroxyhexyl)pyrimidine-2,4-dione
CID 23287951
1-[5-(4-aminophenoxy)pentyl]pyrimidine-2,4-dione
CID 71722725
8-(2,4-dioxopyrimidin-1-yl)octyl propanoate
CID 169034530
1-[3-(1-phenylpropylamino)sulfanylpropyl]pyrimidine-2,4-dione
CID 143904449
2-amino-4-(2,4-dioxopyrimidin-1-yl)butanoic acid
CID 53462120

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dione (CID 170124569) is 1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dione is C=C(SCCCCCCn1ccc(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of 1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dione?
The InChIKey is BFWZKVHTRYREAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-15(16-9-5-4-6-10-16)23-14-8-3-2-7-12-20-13-11-17(21)19-18(20)22/h4-6,9-11,13H,1-3,7-8,12,14H2,(H,19,21,22).
What are the key properties of 1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dione?
1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dione has a molecular weight of 330.45 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dione is sourced from PubChem (CID 170124569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).