9-butyl-8-[(7-methyl-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine

C17H18N6S2 — CID 11850634

IUPAC9-butyl-8-[(7-methyl-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
SMILESCCCCn1c(Sc2nc3cccc(C)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C17H18N6S2/c1-3-4-8-23-15-12(14(18)19-9-20-15)22-16(23)25-17-21-11-7-5-6-10(2)13(11)24-17/h5-7,9H,3-4,8H2,1-2H3,(H2,18,19,20)
InChIKeyXIOLYGPFGWRMPK-UHFFFAOYSA-N
MW370.51 g/mol
LogP4.28
Rot. Bonds5

About 9-butyl-8-[(7-methyl-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine

9-butyl-8-[(7-methyl-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine (PubChem CID 11850634) has the molecular formula C17H18N6S2 and a molecular weight of 370.51 g/mol. Its IUPAC name is 9-butyl-8-[(7-methyl-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-butyl-8-[(7-methyl-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
PubChem CID11850634
Molecular FormulaC17H18N6S2
Molecular Weight370.51 g/mol
Exact Mass370.10
IUPAC Name9-butyl-8-[(7-methyl-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
SMILESCCCCn1c(Sc2nc3cccc(C)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C17H18N6S2/c1-3-4-8-23-15-12(14(18)19-9-20-15)22-16(23)25-17-21-11-7-5-6-10(2)13(11)24-17/h5-7,9H,3-4,8H2,1-2H3,(H2,18,19,20)
InChIKeyXIOLYGPFGWRMPK-UHFFFAOYSA-N
XLogP4.28
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-8-[(7-methyl-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The IUPAC name of 9-butyl-8-[(7-methyl-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine (CID 11850634) is 9-butyl-8-[(7-methyl-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine.
What is the SMILES notation for 9-butyl-8-[(7-methyl-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The canonical SMILES for 9-butyl-8-[(7-methyl-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine is CCCCn1c(Sc2nc3cccc(C)c3s2)nc2c(N)ncnc21.
What is the InChIKey of 9-butyl-8-[(7-methyl-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The InChIKey is XIOLYGPFGWRMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6S2/c1-3-4-8-23-15-12(14(18)19-9-20-15)22-16(23)25-17-21-11-7-5-6-10(2)13(11)24-17/h5-7,9H,3-4,8H2,1-2H3,(H2,18,19,20).
What are the key properties of 9-butyl-8-[(7-methyl-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
9-butyl-8-[(7-methyl-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine has a molecular weight of 370.51 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-8-[(7-methyl-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 11850634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).