7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione

C17H18N6O2S2 — CID 4192209

IUPAC7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
SMILESCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCSc1nc2ccccc2s1
InChIInChI=1S/C17H18N6O2S2/c1-18-15-20-13-12(14(24)22(3)17(25)21(13)2)23(15)8-9-26-16-19-10-6-4-5-7-11(10)27-16/h4-7H,8-9H2,1-3H3,(H,18,20)
InChIKeyGRFDKSRRSUBMFA-UHFFFAOYSA-N
MW402.51 g/mol
LogP1.88
Rot. Bonds5

About 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione

7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione (PubChem CID 4192209) has the molecular formula C17H18N6O2S2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
PubChem CID4192209
Molecular FormulaC17H18N6O2S2
Molecular Weight402.51 g/mol
Exact Mass402.09
IUPAC Name7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
SMILESCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCSc1nc2ccccc2s1
InChIInChI=1S/C17H18N6O2S2/c1-18-15-20-13-12(14(24)22(3)17(25)21(13)2)23(15)8-9-26-16-19-10-6-4-5-7-11(10)27-16/h4-7H,8-9H2,1-3H3,(H,18,20)
InChIKeyGRFDKSRRSUBMFA-UHFFFAOYSA-N
XLogP1.88
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione 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

7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-1,3-dimethylpurine-2,6-dione
CID 4567027
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 17397685
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione
CID 1409614
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
1,3-dimethyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 937090
6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione
CID 17459392
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 3592938
7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3159067
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 706637
8-hydrazinyl-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione
CID 1402237

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione?
The IUPAC name of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione (CID 4192209) is 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione.
What is the SMILES notation for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione?
The canonical SMILES for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione is CNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCSc1nc2ccccc2s1.
What is the InChIKey of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione?
The InChIKey is GRFDKSRRSUBMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S2/c1-18-15-20-13-12(14(24)22(3)17(25)21(13)2)23(15)8-9-26-16-19-10-6-4-5-7-11(10)27-16/h4-7H,8-9H2,1-3H3,(H,18,20).
What are the key properties of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione?
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione has a molecular weight of 402.51 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione is sourced from PubChem (CID 4192209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).