3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-pentylpurine-2,6-dione

C14H18N6O2S2 — CID 82018460

IUPAC3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(Sc2nnc(C)s2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H18N6O2S2/c1-4-5-6-7-20-9-10(19(3)12(22)16-11(9)21)15-13(20)24-14-18-17-8(2)23-14/h4-7H2,1-3H3,(H,16,21,22)
InChIKeyZHFOLHLJCWMXQU-UHFFFAOYSA-N
MW366.47 g/mol
LogP1.92
Rot. Bonds6

About 3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-pentylpurine-2,6-dione

3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-pentylpurine-2,6-dione (PubChem CID 82018460) has the molecular formula C14H18N6O2S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-pentylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-pentylpurine-2,6-dione
PubChem CID82018460
Molecular FormulaC14H18N6O2S2
Molecular Weight366.47 g/mol
Exact Mass366.09
IUPAC Name3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(Sc2nnc(C)s2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H18N6O2S2/c1-4-5-6-7-20-9-10(19(3)12(22)16-11(9)21)15-13(20)24-14-18-17-8(2)23-14/h4-7H2,1-3H3,(H,16,21,22)
InChIKeyZHFOLHLJCWMXQU-UHFFFAOYSA-N
XLogP1.92
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
CID 663971
3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione
CID 16619025
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3151060
8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione
CID 3119980
8-[(2S)-butan-2-yl]sulfanyl-7-hexyl-3-methylpurine-2,6-dione
CID 7000353

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-pentylpurine-2,6-dione?
The IUPAC name of 3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-pentylpurine-2,6-dione (CID 82018460) is 3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-pentylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-pentylpurine-2,6-dione?
The canonical SMILES for 3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-pentylpurine-2,6-dione is CCCCCn1c(Sc2nnc(C)s2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-pentylpurine-2,6-dione?
The InChIKey is ZHFOLHLJCWMXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2S2/c1-4-5-6-7-20-9-10(19(3)12(22)16-11(9)21)15-13(20)24-14-18-17-8(2)23-14/h4-7H2,1-3H3,(H,16,21,22).
What are the key properties of 3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-pentylpurine-2,6-dione?
3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-pentylpurine-2,6-dione has a molecular weight of 366.47 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-pentylpurine-2,6-dione is sourced from PubChem (CID 82018460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).