8-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione

C18H20N5O2S2+ — CID 78357519

IUPAC8-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCc1ccccc1C[N+]1=C(SC2=NCCS2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H20N5O2S2/c1-11-6-4-5-7-12(11)10-23-13-14(21(2)18(25)22(3)15(13)24)20-16(23)27-17-19-8-9-26-17/h4-7,13H,8-10H2,1-3H3/q+1
InChIKeyCFMDDVTWLOKCKB-UHFFFAOYSA-N
MW402.53 g/mol
LogP2.00
Rot. Bonds2

About 8-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione

8-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione (PubChem CID 78357519) has the molecular formula C18H20N5O2S2+ and a molecular weight of 402.53 g/mol. Its IUPAC name is 8-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
PubChem CID78357519
Molecular FormulaC18H20N5O2S2+
Molecular Weight402.53 g/mol
Exact Mass402.11
IUPAC Name8-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCc1ccccc1C[N+]1=C(SC2=NCCS2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H20N5O2S2/c1-11-6-4-5-7-12(11)10-23-13-14(21(2)18(25)22(3)15(13)24)20-16(23)27-17-19-8-9-26-17/h4-7,13H,8-10H2,1-3H3/q+1
InChIKeyCFMDDVTWLOKCKB-UHFFFAOYSA-N
XLogP2.00
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74580070
8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78214418
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78304063
8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78439850
8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74722862
1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
CID 156590091
7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78207906
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pentylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78316236
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74707990
7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78202703
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78214876
7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione
CID 78212612

Frequently Asked Questions

What is the IUPAC name of 8-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione (CID 78357519) is 8-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione is Cc1ccccc1C[N+]1=C(SC2=NCCS2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is CFMDDVTWLOKCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N5O2S2/c1-11-6-4-5-7-12(11)10-23-13-14(21(2)18(25)22(3)15(13)24)20-16(23)27-17-19-8-9-26-17/h4-7,13H,8-10H2,1-3H3/q+1.
What are the key properties of 8-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
8-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 402.53 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78357519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).