1,3-dimethyl-7-(2-methylpropyl)-8-phenyl-2-sulfanylidenepurin-6-one

C17H20N4OS — CID 141333796

IUPAC1,3-dimethyl-7-(2-methylpropyl)-8-phenyl-2-sulfanylidenepurin-6-one
SMILESCC(C)Cn1c(-c2ccccc2)nc2c1c(=O)n(C)c(=S)n2C
InChIInChI=1S/C17H20N4OS/c1-11(2)10-21-13-15(19(3)17(23)20(4)16(13)22)18-14(21)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3
InChIKeyDGGCXZLIKORPRL-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.13
Rot. Bonds3

About 1,3-dimethyl-7-(2-methylpropyl)-8-phenyl-2-sulfanylidenepurin-6-one

1,3-dimethyl-7-(2-methylpropyl)-8-phenyl-2-sulfanylidenepurin-6-one (PubChem CID 141333796) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-methylpropyl)-8-phenyl-2-sulfanylidenepurin-6-one.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-methylpropyl)-8-phenyl-2-sulfanylidenepurin-6-one
PubChem CID141333796
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name1,3-dimethyl-7-(2-methylpropyl)-8-phenyl-2-sulfanylidenepurin-6-one
SMILESCC(C)Cn1c(-c2ccccc2)nc2c1c(=O)n(C)c(=S)n2C
InChIInChI=1S/C17H20N4OS/c1-11(2)10-21-13-15(19(3)17(23)20(4)16(13)22)18-14(21)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3
InChIKeyDGGCXZLIKORPRL-UHFFFAOYSA-N
XLogP3.13
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,3-dimethyl-7-(2-methylpropyl)-8-phenyl-2-sulfanylidenepurin-6-one?
The IUPAC name of 1,3-dimethyl-7-(2-methylpropyl)-8-phenyl-2-sulfanylidenepurin-6-one (CID 141333796) is 1,3-dimethyl-7-(2-methylpropyl)-8-phenyl-2-sulfanylidenepurin-6-one.
What is the SMILES notation for 1,3-dimethyl-7-(2-methylpropyl)-8-phenyl-2-sulfanylidenepurin-6-one?
The canonical SMILES for 1,3-dimethyl-7-(2-methylpropyl)-8-phenyl-2-sulfanylidenepurin-6-one is CC(C)Cn1c(-c2ccccc2)nc2c1c(=O)n(C)c(=S)n2C.
What is the InChIKey of 1,3-dimethyl-7-(2-methylpropyl)-8-phenyl-2-sulfanylidenepurin-6-one?
The InChIKey is DGGCXZLIKORPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-11(2)10-21-13-15(19(3)17(23)20(4)16(13)22)18-14(21)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3.
What are the key properties of 1,3-dimethyl-7-(2-methylpropyl)-8-phenyl-2-sulfanylidenepurin-6-one?
1,3-dimethyl-7-(2-methylpropyl)-8-phenyl-2-sulfanylidenepurin-6-one has a molecular weight of 328.44 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2-methylpropyl)-8-phenyl-2-sulfanylidenepurin-6-one is sourced from PubChem (CID 141333796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).