8-cyclohexylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one

C13H18N4OS2 — CID 3034535

IUPAC8-cyclohexylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=S)c2[nH]c(SC3CCCCC3)nc2n(C)c1=O
InChIInChI=1S/C13H18N4OS2/c1-16-10-9(11(19)17(2)13(16)18)14-12(15-10)20-8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyOZGPMRFSNJYMGJ-UHFFFAOYSA-N
MW310.45 g/mol
LogP2.75
Rot. Bonds2

About 8-cyclohexylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one

8-cyclohexylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one (PubChem CID 3034535) has the molecular formula C13H18N4OS2 and a molecular weight of 310.45 g/mol. Its IUPAC name is 8-cyclohexylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name8-cyclohexylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
PubChem CID3034535
Molecular FormulaC13H18N4OS2
Molecular Weight310.45 g/mol
Exact Mass310.09
IUPAC Name8-cyclohexylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=S)c2[nH]c(SC3CCCCC3)nc2n(C)c1=O
InChIInChI=1S/C13H18N4OS2/c1-16-10-9(11(19)17(2)13(16)18)14-12(15-10)20-8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyOZGPMRFSNJYMGJ-UHFFFAOYSA-N
XLogP2.75
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
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 8-cyclohexylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 8-cyclohexylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one (CID 3034535) is 8-cyclohexylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 8-cyclohexylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 8-cyclohexylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one is Cn1c(=S)c2[nH]c(SC3CCCCC3)nc2n(C)c1=O.
What is the InChIKey of 8-cyclohexylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The InChIKey is OZGPMRFSNJYMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS2/c1-16-10-9(11(19)17(2)13(16)18)14-12(15-10)20-8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 8-cyclohexylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
8-cyclohexylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one has a molecular weight of 310.45 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 3034535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).