7-methyl-3-pentyl-6-sulfanylidene-8-(trifluoromethyl)purin-2-one

C12H15F3N4OS — CID 88918579

IUPAC7-methyl-3-pentyl-6-sulfanylidene-8-(trifluoromethyl)purin-2-one
SMILESCCCCCn1c(=O)[nH]c(=S)c2c1nc(C(F)(F)F)n2C
InChIInChI=1S/C12H15F3N4OS/c1-3-4-5-6-19-8-7(9(21)17-11(19)20)18(2)10(16-8)12(13,14)15/h3-6H2,1-2H3,(H,17,20,21)
InChIKeyCGJYTAUDOGRLHP-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.00
Rot. Bonds4

About 7-methyl-3-pentyl-6-sulfanylidene-8-(trifluoromethyl)purin-2-one

7-methyl-3-pentyl-6-sulfanylidene-8-(trifluoromethyl)purin-2-one (PubChem CID 88918579) has the molecular formula C12H15F3N4OS and a molecular weight of 320.34 g/mol. Its IUPAC name is 7-methyl-3-pentyl-6-sulfanylidene-8-(trifluoromethyl)purin-2-one.

Molecular Properties

Compound Name7-methyl-3-pentyl-6-sulfanylidene-8-(trifluoromethyl)purin-2-one
PubChem CID88918579
Molecular FormulaC12H15F3N4OS
Molecular Weight320.34 g/mol
Exact Mass320.09
IUPAC Name7-methyl-3-pentyl-6-sulfanylidene-8-(trifluoromethyl)purin-2-one
SMILESCCCCCn1c(=O)[nH]c(=S)c2c1nc(C(F)(F)F)n2C
InChIInChI=1S/C12H15F3N4OS/c1-3-4-5-6-19-8-7(9(21)17-11(19)20)18(2)10(16-8)12(13,14)15/h3-6H2,1-2H3,(H,17,20,21)
InChIKeyCGJYTAUDOGRLHP-UHFFFAOYSA-N
XLogP3.00
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,7-Dimethyl-6-thioxanthine
CID 4135853
Theophylline, 7-(2-(diethylamino)ethyl)-6-thio-, hydrochloride
CID 24846491
Theophylline, 7-ethyl-6-thio-
CID 24846500
7-Butyl-1,3-dimethyl-6-thioxo-1,3,6,7-tetrahydro-purin-2-one
CID 10354863
3,9-Dimethyl-6-thioxanthine
CID 24788210
1,7-Dimethyl-6-sulfanylidene-1,3,6,7-tetrahydro-2H-purin-2-one
CID 71359343
purin-2(1H)-one, 3,6-dihydro-1,9-dimethyl-6-thioxo-
CID 130009871
3-Ethyl-8-isopropyl-6-thio-xanthine
CID 21715762
Niosh/GA3870000
CID 21715763
3-Pentyl-6-thioxo-8-(trifluoromethyl)-1,3,6,7-tetrahydro-2H-purin-2-one
CID 59853799
3-methyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one
CID 59853822
Acetamide,n-methyl-n-[5,6,7,8-tetrahydro-3-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-
CID 76848928

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-pentyl-6-sulfanylidene-8-(trifluoromethyl)purin-2-one?
The IUPAC name of 7-methyl-3-pentyl-6-sulfanylidene-8-(trifluoromethyl)purin-2-one (CID 88918579) is 7-methyl-3-pentyl-6-sulfanylidene-8-(trifluoromethyl)purin-2-one.
What is the SMILES notation for 7-methyl-3-pentyl-6-sulfanylidene-8-(trifluoromethyl)purin-2-one?
The canonical SMILES for 7-methyl-3-pentyl-6-sulfanylidene-8-(trifluoromethyl)purin-2-one is CCCCCn1c(=O)[nH]c(=S)c2c1nc(C(F)(F)F)n2C.
What is the InChIKey of 7-methyl-3-pentyl-6-sulfanylidene-8-(trifluoromethyl)purin-2-one?
The InChIKey is CGJYTAUDOGRLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4OS/c1-3-4-5-6-19-8-7(9(21)17-11(19)20)18(2)10(16-8)12(13,14)15/h3-6H2,1-2H3,(H,17,20,21).
What are the key properties of 7-methyl-3-pentyl-6-sulfanylidene-8-(trifluoromethyl)purin-2-one?
7-methyl-3-pentyl-6-sulfanylidene-8-(trifluoromethyl)purin-2-one has a molecular weight of 320.34 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-pentyl-6-sulfanylidene-8-(trifluoromethyl)purin-2-one is sourced from PubChem (CID 88918579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).