8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-9-butylpurin-6-amine

C16H15BrN6S2 — CID 11850633

IUPAC8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-9-butylpurin-6-amine
SMILESCCCCn1c(Sc2nc3cccc(Br)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C16H15BrN6S2/c1-2-3-7-23-14-11(13(18)19-8-20-14)22-15(23)25-16-21-10-6-4-5-9(17)12(10)24-16/h4-6,8H,2-3,7H2,1H3,(H2,18,19,20)
InChIKeyIALDHNPJIRAPBQ-UHFFFAOYSA-N
MW435.38 g/mol
LogP4.73
Rot. Bonds5

About 8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-9-butylpurin-6-amine

8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-9-butylpurin-6-amine (PubChem CID 11850633) has the molecular formula C16H15BrN6S2 and a molecular weight of 435.38 g/mol. Its IUPAC name is 8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-9-butylpurin-6-amine.

Molecular Properties

Compound Name8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-9-butylpurin-6-amine
PubChem CID11850633
Molecular FormulaC16H15BrN6S2
Molecular Weight435.38 g/mol
Exact Mass434.00
IUPAC Name8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-9-butylpurin-6-amine
SMILESCCCCn1c(Sc2nc3cccc(Br)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C16H15BrN6S2/c1-2-3-7-23-14-11(13(18)19-8-20-14)22-15(23)25-16-21-10-6-4-5-9(17)12(10)24-16/h4-6,8H,2-3,7H2,1H3,(H2,18,19,20)
InChIKeyIALDHNPJIRAPBQ-UHFFFAOYSA-N
XLogP4.73
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

9-butyl-8-[(7-methyl-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-6-amine
CID 11850634
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-ethyl-9H-purin-6-amine
CID 11850636
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-propyl-9H-purin-6-amine
CID 11850697
9-Butyl-8-(7-chloro-benzothiazol-2-ylsulfanyl)-9H-purine-6-ylamine
CID 11850832
9-butyl-8-[(7-fluoro-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-6-amine
CID 11850833
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-pentyl-9H-purin-6-amine
CID 11850894
8-({7-bromopyrido[3,4-d][1,3]thiazol-2-yl}sulfanyl)-9-butyl-9H-purin-6-amine
CID 11850897
9-butyl-8-[(6-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-6-amine
CID 11850632
8-(1,3-benzothiazol-2-ylsulfanyl)-9-butyl-9H-purin-6-amine
CID 11850830
9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-6-amine
CID 11850631
2-(((3-Bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl)thio)benzo[d]thiazole
CID 1384449
2-[(3-Bromo-2-imidazo[1,2-a]pyrimidinyl)methylthio]-1,3-benzothiazole
CID 1394754

Frequently Asked Questions

What is the IUPAC name of 8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-9-butylpurin-6-amine?
The IUPAC name of 8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-9-butylpurin-6-amine (CID 11850633) is 8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-9-butylpurin-6-amine.
What is the SMILES notation for 8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-9-butylpurin-6-amine?
The canonical SMILES for 8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-9-butylpurin-6-amine is CCCCn1c(Sc2nc3cccc(Br)c3s2)nc2c(N)ncnc21.
What is the InChIKey of 8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-9-butylpurin-6-amine?
The InChIKey is IALDHNPJIRAPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6S2/c1-2-3-7-23-14-11(13(18)19-8-20-14)22-15(23)25-16-21-10-6-4-5-9(17)12(10)24-16/h4-6,8H,2-3,7H2,1H3,(H2,18,19,20).
What are the key properties of 8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-9-butylpurin-6-amine?
8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-9-butylpurin-6-amine has a molecular weight of 435.38 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-9-butylpurin-6-amine is sourced from PubChem (CID 11850633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).