9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine

C16H15ClN6S2 — CID 11850631

IUPAC9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
SMILESCCCCn1c(Sc2nc3cc(Cl)ccc3s2)nc2c(N)ncnc21
InChIInChI=1S/C16H15ClN6S2/c1-2-3-6-23-14-12(13(18)19-8-20-14)22-15(23)25-16-21-10-7-9(17)4-5-11(10)24-16/h4-5,7-8H,2-3,6H2,1H3,(H2,18,19,20)
InChIKeyBZVADQBAYRTMMX-UHFFFAOYSA-N
MW390.93 g/mol
LogP4.62
Rot. Bonds5

About 9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine

9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine (PubChem CID 11850631) has the molecular formula C16H15ClN6S2 and a molecular weight of 390.93 g/mol. Its IUPAC name is 9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
PubChem CID11850631
Molecular FormulaC16H15ClN6S2
Molecular Weight390.93 g/mol
Exact Mass390.05
IUPAC Name9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
SMILESCCCCn1c(Sc2nc3cc(Cl)ccc3s2)nc2c(N)ncnc21
InChIInChI=1S/C16H15ClN6S2/c1-2-3-6-23-14-12(13(18)19-8-20-14)22-15(23)25-16-21-10-7-9(17)4-5-11(10)24-16/h4-5,7-8H,2-3,6H2,1H3,(H2,18,19,20)
InChIKeyBZVADQBAYRTMMX-UHFFFAOYSA-N
XLogP4.62
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.93
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine with MolForge

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Related Compounds

8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-ethylsulfanylethyl)purin-6-amine
CID 69475838
9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine
CID 174590375
9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine;4-chloro-1,3-benzothiazole
CID 174590374
8-bromo-9-butylpurin-6-amine
CID 11608719
2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl methanesulfonate
CID 11850829
9-but-2-ynyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
CID 69291177
2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl dihydrogen phosphate
CID 69478062
2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl-butan-2-yloxyphosphinic acid
CID 87768064
(2R)-2-(6-amino-9-butylpurin-8-yl)sulfanylbutanoic acid
CID 97035787
9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine
CID 69338547
1-[4-[2-[6-amino-8-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 68521022
9-butyl-8-[(6-ethyl-3-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine
CID 123446528

Frequently Asked Questions

What is the IUPAC name of 9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The IUPAC name of 9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine (CID 11850631) is 9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine.
What is the SMILES notation for 9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The canonical SMILES for 9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine is CCCCn1c(Sc2nc3cc(Cl)ccc3s2)nc2c(N)ncnc21.
What is the InChIKey of 9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The InChIKey is BZVADQBAYRTMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6S2/c1-2-3-6-23-14-12(13(18)19-8-20-14)22-15(23)25-16-21-10-7-9(17)4-5-11(10)24-16/h4-5,7-8H,2-3,6H2,1H3,(H2,18,19,20).
What are the key properties of 9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine has a molecular weight of 390.93 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 11850631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).