2-[4-[2-(4-methyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]ethanethioamide

C15H17N3O2S — CID 61224572

IUPAC2-[4-[2-(4-methyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]ethanethioamide
SMILESCc1cc(=O)n(CCOc2ccc(CC(N)=S)cc2)cn1
InChIInChI=1S/C15H17N3O2S/c1-11-8-15(19)18(10-17-11)6-7-20-13-4-2-12(3-5-13)9-14(16)21/h2-5,8,10H,6-7,9H2,1H3,(H2,16,21)
InChIKeyUANDYBJZPZCLJP-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.46
Rot. Bonds6

About 2-[4-[2-(4-methyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]ethanethioamide

2-[4-[2-(4-methyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]ethanethioamide (PubChem CID 61224572) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-[4-[2-(4-methyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[2-(4-methyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]ethanethioamide
PubChem CID61224572
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-[4-[2-(4-methyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]ethanethioamide
SMILESCc1cc(=O)n(CCOc2ccc(CC(N)=S)cc2)cn1
InChIInChI=1S/C15H17N3O2S/c1-11-8-15(19)18(10-17-11)6-7-20-13-4-2-12(3-5-13)9-14(16)21/h2-5,8,10H,6-7,9H2,1H3,(H2,16,21)
InChIKeyUANDYBJZPZCLJP-UHFFFAOYSA-N
XLogP1.46
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]phenyl]ethanethioamide
CID 63206440
2-[4-[2-(2,6-dioxopiperidin-1-yl)ethoxy]phenyl]ethanethioamide
CID 43447714
2-[4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]ethanethioamide
CID 61238288
2-[4-(3-methoxypropoxy)phenyl]ethanethioamide
CID 60926331
2-[4-(2-pyridin-4-ylethoxy)phenyl]ethanethioamide
CID 60891304
N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 121119206
2-[4-(2-propoxyethoxy)phenyl]ethanethioamide
CID 43291468
3-(2-chloroethyl)-6-methylpyrimidin-4-one
CID 61224367
2-[4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethanethioamide
CID 43290677
2-[4-(2-butoxyethoxy)phenyl]ethanethioamide
CID 43291475
2-[4-[2-[butan-2-yl(methyl)amino]ethoxy]phenyl]ethanethioamide
CID 43290703
3-(3-chloropropyl)-6-methylpyrimidin-4-one
CID 61224365

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]ethanethioamide?
The IUPAC name of 2-[4-[2-(4-methyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]ethanethioamide (CID 61224572) is 2-[4-[2-(4-methyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-[2-(4-methyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]ethanethioamide?
The canonical SMILES for 2-[4-[2-(4-methyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]ethanethioamide is Cc1cc(=O)n(CCOc2ccc(CC(N)=S)cc2)cn1.
What is the InChIKey of 2-[4-[2-(4-methyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]ethanethioamide?
The InChIKey is UANDYBJZPZCLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-11-8-15(19)18(10-17-11)6-7-20-13-4-2-12(3-5-13)9-14(16)21/h2-5,8,10H,6-7,9H2,1H3,(H2,16,21).
What are the key properties of 2-[4-[2-(4-methyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]ethanethioamide?
2-[4-[2-(4-methyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]ethanethioamide has a molecular weight of 303.39 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]ethanethioamide is sourced from PubChem (CID 61224572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).