7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione

C18H19N7OS2 — CID 164903224

IUPAC7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione
SMILESCc1cc2nsnc2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=S)n2C
InChIInChI=1S/C18H19N7OS2/c1-10-7-13-14(23-28-22-13)8-12(10)20-17-19-9-15-16(21-17)25(18(27)24(15)2)11-3-5-26-6-4-11/h7-9,11H,3-6H2,1-2H3,(H,19,20,21)
InChIKeyVRSOQOXWTONCIF-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.91
Rot. Bonds3

About 7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione

7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione (PubChem CID 164903224) has the molecular formula C18H19N7OS2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione.

Molecular Properties

Compound Name7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione
PubChem CID164903224
Molecular FormulaC18H19N7OS2
Molecular Weight413.53 g/mol
Exact Mass413.11
IUPAC Name7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione
SMILESCc1cc2nsnc2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=S)n2C
InChIInChI=1S/C18H19N7OS2/c1-10-7-13-14(23-28-22-13)8-12(10)20-17-19-9-15-16(21-17)25(18(27)24(15)2)11-3-5-26-6-4-11/h7-9,11H,3-6H2,1-2H3,(H,19,20,21)
InChIKeyVRSOQOXWTONCIF-UHFFFAOYSA-N
XLogP3.91
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-sulfanylidenepurin-2-yl]amino]benzonitrile
CID 175603761
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
CID 164903320
2-[[6-(2,5-dihydrofuran-3-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 164903281
4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile
CID 164544728
N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen
CID 177365111
8-imino-7-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-9-(oxan-4-yl)purin-2-amine
CID 162352716
5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]thiophene-2-carboxamide
CID 156889706
9-(4-fluorobut-1-en-2-yl)-7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]purin-8-one
CID 177194094
9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
CID 176919004

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione?
The IUPAC name of 7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione (CID 164903224) is 7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione.
What is the SMILES notation for 7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione?
The canonical SMILES for 7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione is Cc1cc2nsnc2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=S)n2C.
What is the InChIKey of 7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione?
The InChIKey is VRSOQOXWTONCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7OS2/c1-10-7-13-14(23-28-22-13)8-12(10)20-17-19-9-15-16(21-17)25(18(27)24(15)2)11-3-5-26-6-4-11/h7-9,11H,3-6H2,1-2H3,(H,19,20,21).
What are the key properties of 7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione?
7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione has a molecular weight of 413.53 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione is sourced from PubChem (CID 164903224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).