7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one

C14H13FN4OS — CID 155704861

IUPAC7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one
SMILESCn1c(=S)c2c(ncn2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C14H13FN4OS/c1-17-12-11(13(21)18(2)14(17)20)19(8-16-12)7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyCGEVOABTXISKQC-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.99
Rot. Bonds2

About 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one (PubChem CID 155704861) has the molecular formula C14H13FN4OS and a molecular weight of 304.35 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one
PubChem CID155704861
Molecular FormulaC14H13FN4OS
Molecular Weight304.35 g/mol
Exact Mass304.08
IUPAC Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one
SMILESCn1c(=S)c2c(ncn2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C14H13FN4OS/c1-17-12-11(13(21)18(2)14(17)20)19(8-16-12)7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyCGEVOABTXISKQC-UHFFFAOYSA-N
XLogP1.99
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one
CID 164804701
1,3-dimethyl-7-[[4-[(Z)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one
CID 164952474
(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-6-hydroxy-1,3-diazinane-2,4-dione
CID 167188593
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one
CID 10353992
7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 165086575
9-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 142408991
2-[(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 164804716
1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one
CID 164804702
2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione
CID 164804714
7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 155185551
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16535012

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one (CID 155704861) is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one is Cn1c(=S)c2c(ncn2Cc2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one?
The InChIKey is CGEVOABTXISKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4OS/c1-17-12-11(13(21)18(2)14(17)20)19(8-16-12)7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one?
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one has a molecular weight of 304.35 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one is sourced from PubChem (CID 155704861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).