4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazole

C16H13N5S2 — CID 141409985

IUPAC4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazole
SMILESCc1cc(Sc2ncnc3nc[nH]c23)cc(C)c1-c1cscn1
InChIInChI=1S/C16H13N5S2/c1-9-3-11(4-10(2)13(9)12-5-22-8-21-12)23-16-14-15(18-6-17-14)19-7-20-16/h3-8H,1-2H3,(H,17,18,19,20)
InChIKeyIZAPBXQBUFSRAJ-UHFFFAOYSA-N
MW339.45 g/mol
LogP4.24
Rot. Bonds3

About 4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazole

4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazole (PubChem CID 141409985) has the molecular formula C16H13N5S2 and a molecular weight of 339.45 g/mol. Its IUPAC name is 4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazole
PubChem CID141409985
Molecular FormulaC16H13N5S2
Molecular Weight339.45 g/mol
Exact Mass339.06
IUPAC Name4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazole
SMILESCc1cc(Sc2ncnc3nc[nH]c23)cc(C)c1-c1cscn1
InChIInChI=1S/C16H13N5S2/c1-9-3-11(4-10(2)13(9)12-5-22-8-21-12)23-16-14-15(18-6-17-14)19-7-20-16/h3-8H,1-2H3,(H,17,18,19,20)
InChIKeyIZAPBXQBUFSRAJ-UHFFFAOYSA-N
XLogP4.24
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazole?
The IUPAC name of 4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazole (CID 141409985) is 4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazole?
The canonical SMILES for 4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazole is Cc1cc(Sc2ncnc3nc[nH]c23)cc(C)c1-c1cscn1.
What is the InChIKey of 4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazole?
The InChIKey is IZAPBXQBUFSRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S2/c1-9-3-11(4-10(2)13(9)12-5-22-8-21-12)23-16-14-15(18-6-17-14)19-7-20-16/h3-8H,1-2H3,(H,17,18,19,20).
What are the key properties of 4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazole?
4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazole has a molecular weight of 339.45 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 141409985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).