4-oxo-6-phenyl-1,3-bis(prop-2-enyl)-2-sulfanylidenepyrimidine-5-carbonitrile

C17H15N3OS — CID 15312484

IUPAC4-oxo-6-phenyl-1,3-bis(prop-2-enyl)-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESC=CCn1c(-c2ccccc2)c(C#N)c(=O)n(CC=C)c1=S
InChIInChI=1S/C17H15N3OS/c1-3-10-19-15(13-8-6-5-7-9-13)14(12-18)16(21)20(11-4-2)17(19)22/h3-9H,1-2,10-11H2
InChIKeyFADYVNRYVDAFQV-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.29
Rot. Bonds5

About 4-oxo-6-phenyl-1,3-bis(prop-2-enyl)-2-sulfanylidenepyrimidine-5-carbonitrile

4-oxo-6-phenyl-1,3-bis(prop-2-enyl)-2-sulfanylidenepyrimidine-5-carbonitrile (PubChem CID 15312484) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-oxo-6-phenyl-1,3-bis(prop-2-enyl)-2-sulfanylidenepyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-oxo-6-phenyl-1,3-bis(prop-2-enyl)-2-sulfanylidenepyrimidine-5-carbonitrile
PubChem CID15312484
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name4-oxo-6-phenyl-1,3-bis(prop-2-enyl)-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESC=CCn1c(-c2ccccc2)c(C#N)c(=O)n(CC=C)c1=S
InChIInChI=1S/C17H15N3OS/c1-3-10-19-15(13-8-6-5-7-9-13)14(12-18)16(21)20(11-4-2)17(19)22/h3-9H,1-2,10-11H2
InChIKeyFADYVNRYVDAFQV-UHFFFAOYSA-N
XLogP3.29
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-ethyl-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 11140020
5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19115599
1,3-dibenzyl-4-(4-chlorophenyl)-2,6-dioxopyrimidine-5-carbonitrile
CID 1201999
6-hydroxy-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]-1-prop-2-enylpyridine-3-carbonitrile
CID 50884981
3-phenyl-1-prop-2-enylquinoxalin-2-one
CID 67231173
5-benzyl-1-prop-2-enylpyrrole-2-carbonitrile
CID 100793307
6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile
CID 11174525
5-methyl-2-phenyl-3-prop-2-enylpyrimidin-4-one
CID 142016794
5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carbonitrile
CID 100793428
1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile
CID 102521339
3-chloro-5-methyl-2-phenyl-1-prop-2-enylpyrrole
CID 91672400
4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile
CID 2386839

Frequently Asked Questions

What is the IUPAC name of 4-oxo-6-phenyl-1,3-bis(prop-2-enyl)-2-sulfanylidenepyrimidine-5-carbonitrile?
The IUPAC name of 4-oxo-6-phenyl-1,3-bis(prop-2-enyl)-2-sulfanylidenepyrimidine-5-carbonitrile (CID 15312484) is 4-oxo-6-phenyl-1,3-bis(prop-2-enyl)-2-sulfanylidenepyrimidine-5-carbonitrile.
What is the SMILES notation for 4-oxo-6-phenyl-1,3-bis(prop-2-enyl)-2-sulfanylidenepyrimidine-5-carbonitrile?
The canonical SMILES for 4-oxo-6-phenyl-1,3-bis(prop-2-enyl)-2-sulfanylidenepyrimidine-5-carbonitrile is C=CCn1c(-c2ccccc2)c(C#N)c(=O)n(CC=C)c1=S.
What is the InChIKey of 4-oxo-6-phenyl-1,3-bis(prop-2-enyl)-2-sulfanylidenepyrimidine-5-carbonitrile?
The InChIKey is FADYVNRYVDAFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-3-10-19-15(13-8-6-5-7-9-13)14(12-18)16(21)20(11-4-2)17(19)22/h3-9H,1-2,10-11H2.
What are the key properties of 4-oxo-6-phenyl-1,3-bis(prop-2-enyl)-2-sulfanylidenepyrimidine-5-carbonitrile?
4-oxo-6-phenyl-1,3-bis(prop-2-enyl)-2-sulfanylidenepyrimidine-5-carbonitrile has a molecular weight of 309.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6-phenyl-1,3-bis(prop-2-enyl)-2-sulfanylidenepyrimidine-5-carbonitrile is sourced from PubChem (CID 15312484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).