1-(4-butylphenyl)-6-oxo-4-sulfanyl-2-(4-sulfanylphenyl)pyrimidine-5-carbonitrile

C21H19N3OS2 — CID 136600314

IUPAC1-(4-butylphenyl)-6-oxo-4-sulfanyl-2-(4-sulfanylphenyl)pyrimidine-5-carbonitrile
SMILESCCCCc1ccc(-n2c(-c3ccc(S)cc3)nc(S)c(C#N)c2=O)cc1
InChIInChI=1S/C21H19N3OS2/c1-2-3-4-14-5-9-16(10-6-14)24-19(15-7-11-17(26)12-8-15)23-20(27)18(13-22)21(24)25/h5-12,26-27H,2-4H2,1H3
InChIKeyQJZYWTNYIMZATQ-UHFFFAOYSA-N
MW393.54 g/mol
LogP4.69
Rot. Bonds5

About 1-(4-butylphenyl)-6-oxo-4-sulfanyl-2-(4-sulfanylphenyl)pyrimidine-5-carbonitrile

1-(4-butylphenyl)-6-oxo-4-sulfanyl-2-(4-sulfanylphenyl)pyrimidine-5-carbonitrile (PubChem CID 136600314) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 1-(4-butylphenyl)-6-oxo-4-sulfanyl-2-(4-sulfanylphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-butylphenyl)-6-oxo-4-sulfanyl-2-(4-sulfanylphenyl)pyrimidine-5-carbonitrile
PubChem CID136600314
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name1-(4-butylphenyl)-6-oxo-4-sulfanyl-2-(4-sulfanylphenyl)pyrimidine-5-carbonitrile
SMILESCCCCc1ccc(-n2c(-c3ccc(S)cc3)nc(S)c(C#N)c2=O)cc1
InChIInChI=1S/C21H19N3OS2/c1-2-3-4-14-5-9-16(10-6-14)24-19(15-7-11-17(26)12-8-15)23-20(27)18(13-22)21(24)25/h5-12,26-27H,2-4H2,1H3
InChIKeyQJZYWTNYIMZATQ-UHFFFAOYSA-N
XLogP4.69
TPSA58.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfanyl-6-oxo-2-[4-(N-phenylanilino)phenyl]-1H-pyrimidine-5-carbonitrile
CID 139229666
1-(4-Fluorophenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 10215919
4-Methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 10238201
5-Cyano-2-(4-fluorophenyl)-1-[4-(methylthio)phenyl)-4-(methylthio)-6-oxo-1,6-dihydropyrimidine
CID 10309435
1-(4-Fluorophenyl)-4-methylsulfanyl-2-(2-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 69219241
4-Methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 69220685
1-(4-Fluorophenyl)-4-methylsulfanyl-6-oxo-2-phenylpyrimidine-5-carbonitrile
CID 69221460
1-(4-Fluorophenyl)-4-methylsulfanyl-2-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 69681111
1-(4-Fluorophenyl)-2-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile
CID 89278930
1-(4-Fluorophenyl)-6-oxo-2-phenyl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile
CID 89278942
2-(4-Fluorophenyl)-1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile
CID 89279108
1-(4-Methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 89279204

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-6-oxo-4-sulfanyl-2-(4-sulfanylphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-butylphenyl)-6-oxo-4-sulfanyl-2-(4-sulfanylphenyl)pyrimidine-5-carbonitrile (CID 136600314) is 1-(4-butylphenyl)-6-oxo-4-sulfanyl-2-(4-sulfanylphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-butylphenyl)-6-oxo-4-sulfanyl-2-(4-sulfanylphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-butylphenyl)-6-oxo-4-sulfanyl-2-(4-sulfanylphenyl)pyrimidine-5-carbonitrile is CCCCc1ccc(-n2c(-c3ccc(S)cc3)nc(S)c(C#N)c2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-6-oxo-4-sulfanyl-2-(4-sulfanylphenyl)pyrimidine-5-carbonitrile?
The InChIKey is QJZYWTNYIMZATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-2-3-4-14-5-9-16(10-6-14)24-19(15-7-11-17(26)12-8-15)23-20(27)18(13-22)21(24)25/h5-12,26-27H,2-4H2,1H3.
What are the key properties of 1-(4-butylphenyl)-6-oxo-4-sulfanyl-2-(4-sulfanylphenyl)pyrimidine-5-carbonitrile?
1-(4-butylphenyl)-6-oxo-4-sulfanyl-2-(4-sulfanylphenyl)pyrimidine-5-carbonitrile has a molecular weight of 393.54 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-6-oxo-4-sulfanyl-2-(4-sulfanylphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 136600314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).