4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]benzonitrile

C11H7N3O2S — CID 118515202

IUPAC4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]benzonitrile
SMILESN#Cc1ccc(Sc2c[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C11H7N3O2S/c12-5-7-1-3-8(4-2-7)17-9-6-13-11(16)14-10(9)15/h1-4,6H,(H2,13,14,15,16)
InChIKeyQWBXUQXPTODUGR-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.09
Rot. Bonds2

About 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]benzonitrile

4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]benzonitrile (PubChem CID 118515202) has the molecular formula C11H7N3O2S and a molecular weight of 245.26 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]benzonitrile
PubChem CID118515202
Molecular FormulaC11H7N3O2S
Molecular Weight245.26 g/mol
Exact Mass245.03
IUPAC Name4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]benzonitrile
SMILESN#Cc1ccc(Sc2c[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C11H7N3O2S/c12-5-7-1-3-8(4-2-7)17-9-6-13-11(16)14-10(9)15/h1-4,6H,(H2,13,14,15,16)
InChIKeyQWBXUQXPTODUGR-UHFFFAOYSA-N
XLogP1.09
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-Amino-1-butyl-5-(4-methylphenyl)sulfanylpyrimidine-2,4-dione
CID 2366350
6-Amino-5-(4-methylphenyl)sulfanyl-1,3-dipropylpyrimidine-2,4-dione
CID 2366352
5-(4-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonitrile
CID 71575181
5-phenylsulfanyl-1H-pyrimidine-2,4-dione
CID 308734
6-Amino-1-methyl-5-(4-methylphenyl)sulfanylpyrimidine-2,4-dione
CID 8003071
4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 118515234
5-Fluorouracil Benzonitrile solvate (1/1)
CID 139175730
5-(benzylsulfanylmethyl)-1H-pyrimidine-2,4-dione
CID 352951
5-(3-methylphenyl)sulfanyl-1H-pyrimidine-2,4-dione
CID 10243110
5-(4-methylphenyl)sulfanyl-1H-pyrimidine-2,4-dione
CID 12535953
5-[(4-methylphenyl)sulfonylmethyl]-1H-pyrimidine-2,4-dione
CID 69056992
5-(benzylsulfanyl)-2,4(1H,3H)-pyrimidinedione
CID 95562482

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]benzonitrile?
The IUPAC name of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]benzonitrile (CID 118515202) is 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]benzonitrile?
The canonical SMILES for 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]benzonitrile is N#Cc1ccc(Sc2c[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]benzonitrile?
The InChIKey is QWBXUQXPTODUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2S/c12-5-7-1-3-8(4-2-7)17-9-6-13-11(16)14-10(9)15/h1-4,6H,(H2,13,14,15,16).
What are the key properties of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]benzonitrile?
4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]benzonitrile has a molecular weight of 245.26 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 118515202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).