8-(1-methylcyclohexyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one

C16H24N4OS — CID 22239960

IUPAC8-(1-methylcyclohexyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
SMILESCCCn1c(=O)nc(SC)c2[nH]c(C3(C)CCCCC3)nc21
InChIInChI=1S/C16H24N4OS/c1-4-10-20-12-11(13(22-3)19-15(20)21)17-14(18-12)16(2)8-6-5-7-9-16/h4-10H2,1-3H3,(H,17,18)
InChIKeyUUPJGIOJPFXYEH-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.47
Rot. Bonds4

About 8-(1-methylcyclohexyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one

8-(1-methylcyclohexyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one (PubChem CID 22239960) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is 8-(1-methylcyclohexyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one.

Molecular Properties

Compound Name8-(1-methylcyclohexyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
PubChem CID22239960
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC Name8-(1-methylcyclohexyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
SMILESCCCn1c(=O)nc(SC)c2[nH]c(C3(C)CCCCC3)nc21
InChIInChI=1S/C16H24N4OS/c1-4-10-20-12-11(13(22-3)19-15(20)21)17-14(18-12)16(2)8-6-5-7-9-16/h4-10H2,1-3H3,(H,17,18)
InChIKeyUUPJGIOJPFXYEH-UHFFFAOYSA-N
XLogP3.47
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(Methylthio)-3-pentyl-8-(trifluoromethyl)-3,7-dihydro-2H-purin-2-one
CID 59853838
8-Cyclopentyl-6-methylthio-3-(n-propyl)-7H-purin-2(3H)-one
CID 10469601
8-(4-Hydroxy-bicyclo[2.2.2]oct-1-yl)-6-methylsulfanyl-3-propyl-3,7-dihydro-purin-2-one
CID 11405330
6-Methylsulfanyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurin-2-one
CID 12047650
8-(2-methylpropyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
CID 18387953
6-methylsulfanyl-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one
CID 18388038
8-(cyclopropylmethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
CID 18388066
8-Cyclohexyl-6-methylthio-3-(n-propyl)-7H-purin-2(3H)-one
CID 22239942
6-methylsulfanyl-3,8-dipropyl-7H-purin-2-one
CID 22239943
8-tert-butyl-6-methylsulfanyl-3-propyl-7H-purin-2-one
CID 22239952
8-cyclobutyl-6-methylsulfanyl-3-propyl-7H-purin-2-one
CID 22239969
8-tert-butyl-3-(cyclopropylmethyl)-6-methylsulfanyl-7H-purin-2-one
CID 22239977

Frequently Asked Questions

What is the IUPAC name of 8-(1-methylcyclohexyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The IUPAC name of 8-(1-methylcyclohexyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one (CID 22239960) is 8-(1-methylcyclohexyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one.
What is the SMILES notation for 8-(1-methylcyclohexyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The canonical SMILES for 8-(1-methylcyclohexyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one is CCCn1c(=O)nc(SC)c2[nH]c(C3(C)CCCCC3)nc21.
What is the InChIKey of 8-(1-methylcyclohexyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The InChIKey is UUPJGIOJPFXYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-4-10-20-12-11(13(22-3)19-15(20)21)17-14(18-12)16(2)8-6-5-7-9-16/h4-10H2,1-3H3,(H,17,18).
What are the key properties of 8-(1-methylcyclohexyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
8-(1-methylcyclohexyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one has a molecular weight of 320.46 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-methylcyclohexyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one is sourced from PubChem (CID 22239960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).