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

C7H5F3N4OS — CID 59853822

IUPAC3-methyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one
SMILESCn1c(=O)[nH]c(=S)c2[nH]c(C(F)(F)F)nc21
InChIInChI=1S/C7H5F3N4OS/c1-14-3-2(4(16)13-6(14)15)11-5(12-3)7(8,9)10/h1H3,(H,11,12)(H,13,15,16)
InChIKeyFISCYYWKVLBWDW-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.34
Rot. Bonds

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

3-methyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one (PubChem CID 59853822) has the molecular formula C7H5F3N4OS and a molecular weight of 250.21 g/mol. Its IUPAC name is 3-methyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one.

Molecular Properties

Compound Name3-methyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one
PubChem CID59853822
Molecular FormulaC7H5F3N4OS
Molecular Weight250.21 g/mol
Exact Mass250.01
IUPAC Name3-methyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one
SMILESCn1c(=O)[nH]c(=S)c2[nH]c(C(F)(F)F)nc21
InChIInChI=1S/C7H5F3N4OS/c1-14-3-2(4(16)13-6(14)15)11-5(12-3)7(8,9)10/h1H3,(H,11,12)(H,13,15,16)
InChIKeyFISCYYWKVLBWDW-UHFFFAOYSA-N
XLogP1.34
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one?
The IUPAC name of 3-methyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one (CID 59853822) is 3-methyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one.
What is the SMILES notation for 3-methyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one?
The canonical SMILES for 3-methyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one is Cn1c(=O)[nH]c(=S)c2[nH]c(C(F)(F)F)nc21.
What is the InChIKey of 3-methyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one?
The InChIKey is FISCYYWKVLBWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N4OS/c1-14-3-2(4(16)13-6(14)15)11-5(12-3)7(8,9)10/h1H3,(H,11,12)(H,13,15,16).
What are the key properties of 3-methyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one?
3-methyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one has a molecular weight of 250.21 g/mol, XLogP of 1.34, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one is sourced from PubChem (CID 59853822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).