3-methyl-8-[(E)-2-phenylethenyl]-6-sulfanylidene-7H-purin-2-one

C14H12N4OS — CID 10989733

IUPAC3-methyl-8-[(E)-2-phenylethenyl]-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=O)[nH]c(=S)c2[nH]c(/C=C/c3ccccc3)nc21
InChIInChI=1S/C14H12N4OS/c1-18-12-11(13(20)17-14(18)19)15-10(16-12)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,15,16)(H,17,19,20)/b8-7+
InChIKeyIVUDHQWBEUACMT-BQYQJAHWSA-N
MW284.34 g/mol
LogP2.49
Rot. Bonds2

About 3-methyl-8-[(E)-2-phenylethenyl]-6-sulfanylidene-7H-purin-2-one

3-methyl-8-[(E)-2-phenylethenyl]-6-sulfanylidene-7H-purin-2-one (PubChem CID 10989733) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-methyl-8-[(E)-2-phenylethenyl]-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name3-methyl-8-[(E)-2-phenylethenyl]-6-sulfanylidene-7H-purin-2-one
PubChem CID10989733
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name3-methyl-8-[(E)-2-phenylethenyl]-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=O)[nH]c(=S)c2[nH]c(/C=C/c3ccccc3)nc21
InChIInChI=1S/C14H12N4OS/c1-18-12-11(13(20)17-14(18)19)15-10(16-12)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,15,16)(H,17,19,20)/b8-7+
InChIKeyIVUDHQWBEUACMT-BQYQJAHWSA-N
XLogP2.49
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-1-propyl-7H-purine-2,6-dione
CID 10936876
8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione
CID 169478060
8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione
CID 170498215
5-methyl-3-[(E)-2-phenylethenyl]-2,7-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione
CID 135471378
8-amino-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione
CID 71946934
8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 5379237
3-methyl-7-(2-phenylethenyl)-1H-quinazoline-2,4-dione
CID 68619236
5-[2-(4-chlorophenyl)ethenyl]-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135535599
7-methyl-8-[(E)-2-phenylethenyl]-3H-purine-2,6-dione
CID 11550746
1-methyl-5-[(E)-2-phenylethenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 137007127
3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione
CID 115925676
1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione
CID 5380636

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[(E)-2-phenylethenyl]-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 3-methyl-8-[(E)-2-phenylethenyl]-6-sulfanylidene-7H-purin-2-one (CID 10989733) is 3-methyl-8-[(E)-2-phenylethenyl]-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 3-methyl-8-[(E)-2-phenylethenyl]-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 3-methyl-8-[(E)-2-phenylethenyl]-6-sulfanylidene-7H-purin-2-one is Cn1c(=O)[nH]c(=S)c2[nH]c(/C=C/c3ccccc3)nc21.
What is the InChIKey of 3-methyl-8-[(E)-2-phenylethenyl]-6-sulfanylidene-7H-purin-2-one?
The InChIKey is IVUDHQWBEUACMT-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-18-12-11(13(20)17-14(18)19)15-10(16-12)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,15,16)(H,17,19,20)/b8-7+.
What are the key properties of 3-methyl-8-[(E)-2-phenylethenyl]-6-sulfanylidene-7H-purin-2-one?
3-methyl-8-[(E)-2-phenylethenyl]-6-sulfanylidene-7H-purin-2-one has a molecular weight of 284.34 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[(E)-2-phenylethenyl]-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 10989733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).