7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol

C24H37ClN4O2S2 — CID 144762164

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol
SMILESCC.CCCS.CCCSc1nc2c(c(=O)n(CCC)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN4O2S.C3H8S.C2H6/c1-4-10-23-17(25)15-16(22(3)19(23)26)21-18(27-11-5-2)24(15)12-13-6-8-14(20)9-7-13;1-2-3-4;1-2/h6-9H,4-5,10-12H2,1-3H3;4H,2-3H2,1H3;1-2H3
InChIKeyHDINLQKVJQYIJB-UHFFFAOYSA-N
MW513.17 g/mol
LogP5.86
Rot. Bonds8

About 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol

7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol (PubChem CID 144762164) has the molecular formula C24H37ClN4O2S2 and a molecular weight of 513.17 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol
PubChem CID144762164
Molecular FormulaC24H37ClN4O2S2
Molecular Weight513.17 g/mol
Exact Mass512.20
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol
SMILESCC.CCCS.CCCSc1nc2c(c(=O)n(CCC)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN4O2S.C3H8S.C2H6/c1-4-10-23-17(25)15-16(22(3)19(23)26)21-18(27-11-5-2)24(15)12-13-6-8-14(20)9-7-13;1-2-3-4;1-2/h6-9H,4-5,10-12H2,1-3H3;4H,2-3H2,1H3;1-2H3
InChIKeyHDINLQKVJQYIJB-UHFFFAOYSA-N
XLogP5.86
TPSA61.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.17
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol with MolForge

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Related Compounds

1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione
CID 90441039
7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-propylsulfanylpurine-2,6-dione
CID 129112637
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 987069
7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 90403785
8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3939958
7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
CID 3113037
7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 144789023
8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3152863
8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione
CID 129269146
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 988289
1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione
CID 25062660
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol (CID 144762164) is 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol is CC.CCCS.CCCSc1nc2c(c(=O)n(CCC)c(=O)n2C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol?
The InChIKey is HDINLQKVJQYIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2S.C3H8S.C2H6/c1-4-10-23-17(25)15-16(22(3)19(23)26)21-18(27-11-5-2)24(15)12-13-6-8-14(20)9-7-13;1-2-3-4;1-2/h6-9H,4-5,10-12H2,1-3H3;4H,2-3H2,1H3;1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol?
7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol has a molecular weight of 513.17 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol is sourced from PubChem (CID 144762164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).