6-(1,3-benzothiazol-2-ylsulfanyl)-7H-purin-2-amine

C12H8N6S2 — CID 114788221

IUPAC6-(1,3-benzothiazol-2-ylsulfanyl)-7H-purin-2-amine
SMILESNc1nc(Sc2nc3ccccc3s2)c2[nH]cnc2n1
InChIInChI=1S/C12H8N6S2/c13-11-17-9-8(14-5-15-9)10(18-11)20-12-16-6-3-1-2-4-7(6)19-12/h1-5H,(H3,13,14,15,17,18)
InChIKeyXISDRTHFAKCDBA-UHFFFAOYSA-N
MW300.37 g/mol
LogP2.70
Rot. Bonds2

About 6-(1,3-benzothiazol-2-ylsulfanyl)-7H-purin-2-amine

6-(1,3-benzothiazol-2-ylsulfanyl)-7H-purin-2-amine (PubChem CID 114788221) has the molecular formula C12H8N6S2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-ylsulfanyl)-7H-purin-2-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-ylsulfanyl)-7H-purin-2-amine
PubChem CID114788221
Molecular FormulaC12H8N6S2
Molecular Weight300.37 g/mol
Exact Mass300.03
IUPAC Name6-(1,3-benzothiazol-2-ylsulfanyl)-7H-purin-2-amine
SMILESNc1nc(Sc2nc3ccccc3s2)c2[nH]cnc2n1
InChIInChI=1S/C12H8N6S2/c13-11-17-9-8(14-5-15-9)10(18-11)20-12-16-6-3-1-2-4-7(6)19-12/h1-5H,(H3,13,14,15,17,18)
InChIKeyXISDRTHFAKCDBA-UHFFFAOYSA-N
XLogP2.70
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanyl)pyrimidin-2-amine
CID 80886924
6-(1,3-benzothiazol-2-ylsulfanyl)-5-chloropyrimidin-4-amine
CID 114049977
6-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-7H-purin-2-amine
CID 4040642
4-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazol-2-amine
CID 90885082
2-(1,3-benzothiazol-2-ylsulfanyl)-6-methoxypyridin-3-amine
CID 115321329
4-(1,3-benzothiazol-2-ylsulfanyl)-6-hydrazinylpyrimidin-2-amine
CID 80924678
8-(1,3-benzothiazol-2-ylsulfanyl)-2-methyl-7H-purin-6-amine
CID 58893108
1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanamine
CID 43189263
6-[(5-nitro-2-pyridinyl)sulfanyl]-7H-purin-2-amine
CID 3977545
[4-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoropyrimidin-2-yl]hydrazine
CID 80925852
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline
CID 106891279
2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 114072770

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-ylsulfanyl)-7H-purin-2-amine?
The IUPAC name of 6-(1,3-benzothiazol-2-ylsulfanyl)-7H-purin-2-amine (CID 114788221) is 6-(1,3-benzothiazol-2-ylsulfanyl)-7H-purin-2-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-2-ylsulfanyl)-7H-purin-2-amine?
The canonical SMILES for 6-(1,3-benzothiazol-2-ylsulfanyl)-7H-purin-2-amine is Nc1nc(Sc2nc3ccccc3s2)c2[nH]cnc2n1.
What is the InChIKey of 6-(1,3-benzothiazol-2-ylsulfanyl)-7H-purin-2-amine?
The InChIKey is XISDRTHFAKCDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6S2/c13-11-17-9-8(14-5-15-9)10(18-11)20-12-16-6-3-1-2-4-7(6)19-12/h1-5H,(H3,13,14,15,17,18).
What are the key properties of 6-(1,3-benzothiazol-2-ylsulfanyl)-7H-purin-2-amine?
6-(1,3-benzothiazol-2-ylsulfanyl)-7H-purin-2-amine has a molecular weight of 300.37 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-ylsulfanyl)-7H-purin-2-amine is sourced from PubChem (CID 114788221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).