8-cyclohexyl-6-methylsulfanyl-3-propyl-7H-purin-2-one

C15H22N4OS — CID 22239942

IUPAC8-cyclohexyl-6-methylsulfanyl-3-propyl-7H-purin-2-one
SMILESCCCn1c(=O)nc(SC)c2[nH]c(C3CCCCC3)nc21
InChIInChI=1S/C15H22N4OS/c1-3-9-19-13-11(14(21-2)18-15(19)20)16-12(17-13)10-7-5-4-6-8-10/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyQDHPNQOKAKALJC-UHFFFAOYSA-N
MW306.44 g/mol
LogP3.30
Rot. Bonds4

About 8-cyclohexyl-6-methylsulfanyl-3-propyl-7H-purin-2-one

8-cyclohexyl-6-methylsulfanyl-3-propyl-7H-purin-2-one (PubChem CID 22239942) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 8-cyclohexyl-6-methylsulfanyl-3-propyl-7H-purin-2-one.

Molecular Properties

Compound Name8-cyclohexyl-6-methylsulfanyl-3-propyl-7H-purin-2-one
PubChem CID22239942
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name8-cyclohexyl-6-methylsulfanyl-3-propyl-7H-purin-2-one
SMILESCCCn1c(=O)nc(SC)c2[nH]c(C3CCCCC3)nc21
InChIInChI=1S/C15H22N4OS/c1-3-9-19-13-11(14(21-2)18-15(19)20)16-12(17-13)10-7-5-4-6-8-10/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyQDHPNQOKAKALJC-UHFFFAOYSA-N
XLogP3.30
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The IUPAC name of 8-cyclohexyl-6-methylsulfanyl-3-propyl-7H-purin-2-one (CID 22239942) is 8-cyclohexyl-6-methylsulfanyl-3-propyl-7H-purin-2-one.
What is the SMILES notation for 8-cyclohexyl-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The canonical SMILES for 8-cyclohexyl-6-methylsulfanyl-3-propyl-7H-purin-2-one is CCCn1c(=O)nc(SC)c2[nH]c(C3CCCCC3)nc21.
What is the InChIKey of 8-cyclohexyl-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The InChIKey is QDHPNQOKAKALJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-3-9-19-13-11(14(21-2)18-15(19)20)16-12(17-13)10-7-5-4-6-8-10/h10H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 8-cyclohexyl-6-methylsulfanyl-3-propyl-7H-purin-2-one?
8-cyclohexyl-6-methylsulfanyl-3-propyl-7H-purin-2-one has a molecular weight of 306.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-6-methylsulfanyl-3-propyl-7H-purin-2-one is sourced from PubChem (CID 22239942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).