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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Related Compounds

2-[Butyl(oxidanyl)-$l^{3}-sulfanyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 129281194
7-[5,6-Dimethyl-2-(1,3-Thiazol-4-Yl)-1h-Benzimidazol-1-Yl]quinazoline-2,4-Diamine
CID 72771095
Ikk-IN-3
CID 10215156
2-[3-(Cyclohexylmethyl)-5-Phenyl-Imidazol-4-Yl]-[1,3]thiazolo[4,5-E]pyrimidin-7-Amine
CID 10362983
N,12-dimethyl-4-phenyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 11173949
9-[2-(tert-butylamino)ethyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-6-amine
CID 11849868
9-[3-(tert-butylamino)propyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-6-amine
CID 11849870
8-[(7-bromo-1,3-benzothiazol-2-yl)sulfanyl]-9-butyl-9H-purin-6-amine
CID 11850633
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
5-{6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-9-yl}pentanenitrile
CID 11850700
8-(7-chloro-benzothiazol-2-ylsulfanyl)-9-[2-(2,2-dimethyl-propylamino)-ethyl]-9H-purin-6-yl amine
CID 11850766

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).