3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione

C18H20N4O2S2 — CID 18473623

IUPAC3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione
SMILESCOc1ccc(Cn2c(=S)[nH]c(=S)c3[nH]cnc32)cc1OC1CCCC1
InChIInChI=1S/C18H20N4O2S2/c1-23-13-7-6-11(8-14(13)24-12-4-2-3-5-12)9-22-16-15(19-10-20-16)17(25)21-18(22)26/h6-8,10,12H,2-5,9H2,1H3,(H,19,20)(H,21,25,26)
InChIKeyARERQZLWCTZVCT-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.53
Rot. Bonds5

About 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione

3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione (PubChem CID 18473623) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione.

Molecular Properties

Compound Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione
PubChem CID18473623
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione
SMILESCOc1ccc(Cn2c(=S)[nH]c(=S)c3[nH]cnc32)cc1OC1CCCC1
InChIInChI=1S/C18H20N4O2S2/c1-23-13-7-6-11(8-14(13)24-12-4-2-3-5-12)9-22-16-15(19-10-20-16)17(25)21-18(22)26/h6-8,10,12H,2-5,9H2,1H3,(H,19,20)(H,21,25,26)
InChIKeyARERQZLWCTZVCT-UHFFFAOYSA-N
XLogP4.53
TPSA67.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione?
The IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione (CID 18473623) is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione.
What is the SMILES notation for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione?
The canonical SMILES for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione is COc1ccc(Cn2c(=S)[nH]c(=S)c3[nH]cnc32)cc1OC1CCCC1.
What is the InChIKey of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione?
The InChIKey is ARERQZLWCTZVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-23-13-7-6-11(8-14(13)24-12-4-2-3-5-12)9-22-16-15(19-10-20-16)17(25)21-18(22)26/h6-8,10,12H,2-5,9H2,1H3,(H,19,20)(H,21,25,26).
What are the key properties of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione?
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione has a molecular weight of 388.52 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione is sourced from PubChem (CID 18473623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).