2-[3-(5-methyl-2-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide

C15H17N3O2S — CID 63206439

IUPAC2-[3-(5-methyl-2-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide
SMILESCc1cnc(=O)n(CCCOc2ccccc2C(N)=S)c1
InChIInChI=1S/C15H17N3O2S/c1-11-9-17-15(19)18(10-11)7-4-8-20-13-6-3-2-5-12(13)14(16)21/h2-3,5-6,9-10H,4,7-8H2,1H3,(H2,16,21)
InChIKeyYZPUBGVJBNSJSL-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.66
Rot. Bonds6

About 2-[3-(5-methyl-2-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide

2-[3-(5-methyl-2-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide (PubChem CID 63206439) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-[3-(5-methyl-2-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[3-(5-methyl-2-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide
PubChem CID63206439
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-[3-(5-methyl-2-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide
SMILESCc1cnc(=O)n(CCCOc2ccccc2C(N)=S)c1
InChIInChI=1S/C15H17N3O2S/c1-11-9-17-15(19)18(10-11)7-4-8-20-13-6-3-2-5-12(13)14(16)21/h2-3,5-6,9-10H,4,7-8H2,1H3,(H2,16,21)
InChIKeyYZPUBGVJBNSJSL-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[2-[2-(aminomethyl)phenoxy]ethyl]-5-methylpyrimidin-2-one
CID 63206169
2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
CID 62880001
2-[2-(4-methyl-6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide
CID 106548705
2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide
CID 80579353
2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide
CID 64695287
2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide
CID 43290468
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
2-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505
2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 43290906
2-(3-ethylsulfonylpropoxy)benzenecarbothioamide
CID 65092803
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methyl-2-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide?
The IUPAC name of 2-[3-(5-methyl-2-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide (CID 63206439) is 2-[3-(5-methyl-2-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[3-(5-methyl-2-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide?
The canonical SMILES for 2-[3-(5-methyl-2-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide is Cc1cnc(=O)n(CCCOc2ccccc2C(N)=S)c1.
What is the InChIKey of 2-[3-(5-methyl-2-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide?
The InChIKey is YZPUBGVJBNSJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-11-9-17-15(19)18(10-11)7-4-8-20-13-6-3-2-5-12(13)14(16)21/h2-3,5-6,9-10H,4,7-8H2,1H3,(H2,16,21).
What are the key properties of 2-[3-(5-methyl-2-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide?
2-[3-(5-methyl-2-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide has a molecular weight of 303.39 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-methyl-2-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide is sourced from PubChem (CID 63206439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).