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

C12H7BrN6S2 — CID 141197482

IUPAC8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-7H-purin-6-amine
SMILESNc1ncnc2nc(Sc3nc4cccc(Br)c4s3)[nH]c12
InChIInChI=1S/C12H7BrN6S2/c13-5-2-1-3-6-8(5)20-12(17-6)21-11-18-7-9(14)15-4-16-10(7)19-11/h1-4H,(H3,14,15,16,18,19)
InChIKeyWARJMBMOPWQUPY-UHFFFAOYSA-N
MW379.27 g/mol
LogP3.46
Rot. Bonds2

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

8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-7H-purin-6-amine (PubChem CID 141197482) has the molecular formula C12H7BrN6S2 and a molecular weight of 379.27 g/mol. Its IUPAC name is 8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-7H-purin-6-amine.

Molecular Properties

Compound Name8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-7H-purin-6-amine
PubChem CID141197482
Molecular FormulaC12H7BrN6S2
Molecular Weight379.27 g/mol
Exact Mass377.94
IUPAC Name8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-7H-purin-6-amine
SMILESNc1ncnc2nc(Sc3nc4cccc(Br)c4s3)[nH]c12
InChIInChI=1S/C12H7BrN6S2/c13-5-2-1-3-6-8(5)20-12(17-6)21-11-18-7-9(14)15-4-16-10(7)19-11/h1-4H,(H3,14,15,16,18,19)
InChIKeyWARJMBMOPWQUPY-UHFFFAOYSA-N
XLogP3.46
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-7H-purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[(7-fluoro-1,3-benzothiazol-2-yl)sulfanyl]-7H-purin-6-amine
CID 174575435
8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-7H-purin-6-amine
CID 67188811
8-methylsulfanyl-7H-purin-6-amine
CID 935524
8-(1,3-benzothiazol-2-ylsulfanyl)-2-methyl-7H-purin-6-amine
CID 58893108
8-(3-bromo-2-chlorophenyl)-7H-purin-6-amine
CID 114608330
2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone
CID 858577
7H-purine-6,8-diamine;dihydrochloride
CID 45264504
2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-phenylacetamide
CID 858758
8-[(3-bromophenyl)methyl]-7H-purin-6-amine
CID 114608290
8-quinolin-2-yl-7H-purin-6-amine
CID 114608266
5-[(7-bromo-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 167925942
8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine
CID 69235446

Frequently Asked Questions

What is the IUPAC name of 8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-7H-purin-6-amine?
The IUPAC name of 8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-7H-purin-6-amine (CID 141197482) is 8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-7H-purin-6-amine.
What is the SMILES notation for 8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-7H-purin-6-amine?
The canonical SMILES for 8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-7H-purin-6-amine is Nc1ncnc2nc(Sc3nc4cccc(Br)c4s3)[nH]c12.
What is the InChIKey of 8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-7H-purin-6-amine?
The InChIKey is WARJMBMOPWQUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN6S2/c13-5-2-1-3-6-8(5)20-12(17-6)21-11-18-7-9(14)15-4-16-10(7)19-11/h1-4H,(H3,14,15,16,18,19).
What are the key properties of 8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-7H-purin-6-amine?
8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-7H-purin-6-amine has a molecular weight of 379.27 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-7H-purin-6-amine is sourced from PubChem (CID 141197482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).