7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C16H18ClN4O2S+ — CID 78201470

IUPAC7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCSC1=[N+](Cc2ccc(Cl)cc2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C16H18ClN4O2S/c1-4-24-15-18-13-12(14(22)20(3)16(23)19(13)2)21(15)9-10-5-7-11(17)8-6-10/h5-8,12H,4,9H2,1-3H3/q+1
InChIKeyJLZNTZLXNGKIHC-UHFFFAOYSA-N
MW365.87 g/mol
LogP2.27
Rot. Bonds3

About 7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78201470) has the molecular formula C16H18ClN4O2S+ and a molecular weight of 365.87 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78201470
Molecular FormulaC16H18ClN4O2S+
Molecular Weight365.87 g/mol
Exact Mass365.08
IUPAC Name7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCSC1=[N+](Cc2ccc(Cl)cc2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C16H18ClN4O2S/c1-4-24-15-18-13-12(14(22)20(3)16(23)19(13)2)21(15)9-10-5-7-11(17)8-6-10/h5-8,12H,4,9H2,1-3H3/q+1
InChIKeyJLZNTZLXNGKIHC-UHFFFAOYSA-N
XLogP2.27
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.87
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78207906
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78214876
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione
CID 78208112
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 78304363
2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide
CID 78213480
7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74741894
8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78214418
7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78212374
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione
CID 78333785
7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione
CID 78212612
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78304063
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 73221264

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 78201470) is 7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CCSC1=[N+](Cc2ccc(Cl)cc2)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is JLZNTZLXNGKIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN4O2S/c1-4-24-15-18-13-12(14(22)20(3)16(23)19(13)2)21(15)9-10-5-7-11(17)8-6-10/h5-8,12H,4,9H2,1-3H3/q+1.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 365.87 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78201470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).