3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-(3-phenylpropyl)purine-2,6-dione

C19H19N5O2S2 — CID 666198

IUPAC3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
SMILESCc1csc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)n1
InChIInChI=1S/C19H19N5O2S2/c1-12-11-27-19(20-12)28-18-21-15-14(16(25)22-17(26)23(15)2)24(18)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,22,25,26)
InChIKeyQCNHWXZGJTUIQP-UHFFFAOYSA-N
MW413.53 g/mol
LogP2.97
Rot. Bonds6

About 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-(3-phenylpropyl)purine-2,6-dione

3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 666198) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID666198
Molecular FormulaC19H19N5O2S2
Molecular Weight413.53 g/mol
Exact Mass413.10
IUPAC Name3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
SMILESCc1csc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)n1
InChIInChI=1S/C19H19N5O2S2/c1-12-11-27-19(20-12)28-18-21-15-14(16(25)22-17(26)23(15)2)24(18)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,22,25,26)
InChIKeyQCNHWXZGJTUIQP-UHFFFAOYSA-N
XLogP2.97
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-(3-phenylpropyl)purine-2,6-dione with MolForge

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Related Compounds

8-Benzylsulfanyl-3,7-dimethylpurine-2,6-dione
CID 747947
8-(benzylthio)-7-(2-methoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 2990476
8-((2-Hydroxypropyl)sulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3153001
8-(benzylsulfanyl)-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 678087
7-Benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione
CID 817983
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346
PORCN inhibitor
CID 86763941
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide
CID 86764709
2-[3-Methyl-2,6-dioxo-7-(3-phenyl-propyl)-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl]-propionic acid methyl ester
CID 645499
3-Methyl-7-pentyl-8-(2-phenylethylthio)purine-2,6-dione
CID 647508
8-sec-Butylsulfanyl-3-methyl-7-phenethyl-3,7-dihydro-purine-2,6-dione
CID 652251
3-methyl-8-[(3-methylbutyl)sulfanyl]-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 657915

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-(3-phenylpropyl)purine-2,6-dione (CID 666198) is 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-(3-phenylpropyl)purine-2,6-dione is Cc1csc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)n1.
What is the InChIKey of 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is QCNHWXZGJTUIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c1-12-11-27-19(20-12)28-18-21-15-14(16(25)22-17(26)23(15)2)24(18)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,22,25,26).
What are the key properties of 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-(3-phenylpropyl)purine-2,6-dione?
3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 413.53 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 666198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).