1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one

C13H12N2OS — CID 66410193

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(CC2Cc3ccccc32)c(=S)[nH]1
InChIInChI=1S/C13H12N2OS/c16-12-5-6-15(13(17)14-12)8-10-7-9-3-1-2-4-11(9)10/h1-6,10H,7-8H2,(H,14,16,17)
InChIKeyNKDMHIGGDBYIFI-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.25
Rot. Bonds2

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 66410193) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID66410193
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(CC2Cc3ccccc32)c(=S)[nH]1
InChIInChI=1S/C13H12N2OS/c16-12-5-6-15(13(17)14-12)8-10-7-9-3-1-2-4-11(9)10/h1-6,10H,7-8H2,(H,14,16,17)
InChIKeyNKDMHIGGDBYIFI-UHFFFAOYSA-N
XLogP2.25
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-thiazol-2-one
CID 116622648
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1H-benzimidazole-2-thione
CID 66409314
1-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one
CID 106021008
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylindole
CID 116620411
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-5-carboxylic acid
CID 66419533
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-1H-benzimidazole-2-thione
CID 66409530
1-(2-pyridin-2-ylethyl)-2-sulfanylidenepyrimidin-4-one
CID 62403256
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-7-nitroindole
CID 114936055
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-4-carbothioamide
CID 107919375
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66409096
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1H-benzimidazole-2-thione
CID 66409752
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 66409097

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one (CID 66410193) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one is O=c1ccn(CC2Cc3ccccc32)c(=S)[nH]1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is NKDMHIGGDBYIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c16-12-5-6-15(13(17)14-12)8-10-7-9-3-1-2-4-11(9)10/h1-6,10H,7-8H2,(H,14,16,17).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 244.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 66410193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).