8-heptyl-1,3-dimethyl-7H-purine-2,6-dithione

C14H22N4S2 — CID 57350118

IUPAC8-heptyl-1,3-dimethyl-7H-purine-2,6-dithione
SMILESCCCCCCCc1nc2c([nH]1)c(=S)n(C)c(=S)n2C
InChIInChI=1S/C14H22N4S2/c1-4-5-6-7-8-9-10-15-11-12(16-10)17(2)14(20)18(3)13(11)19/h4-9H2,1-3H3,(H,15,16)
InChIKeyJXTAOGAZDZPMOU-UHFFFAOYSA-N
MW310.49 g/mol
LogP4.21
Rot. Bonds6

About 8-heptyl-1,3-dimethyl-7H-purine-2,6-dithione

8-heptyl-1,3-dimethyl-7H-purine-2,6-dithione (PubChem CID 57350118) has the molecular formula C14H22N4S2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 8-heptyl-1,3-dimethyl-7H-purine-2,6-dithione.

Molecular Properties

Compound Name8-heptyl-1,3-dimethyl-7H-purine-2,6-dithione
PubChem CID57350118
Molecular FormulaC14H22N4S2
Molecular Weight310.49 g/mol
Exact Mass310.13
IUPAC Name8-heptyl-1,3-dimethyl-7H-purine-2,6-dithione
SMILESCCCCCCCc1nc2c([nH]1)c(=S)n(C)c(=S)n2C
InChIInChI=1S/C14H22N4S2/c1-4-5-6-7-8-9-10-15-11-12(16-10)17(2)14(20)18(3)13(11)19/h4-9H2,1-3H3,(H,15,16)
InChIKeyJXTAOGAZDZPMOU-UHFFFAOYSA-N
XLogP4.21
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(2-aminoethyl)-1,3-dimethyl-7H-purine-2,6-dithione
CID 57352263
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
3-ethyl-8-heptyl-7H-purine-2,6-dione
CID 115925569
6-butyl-1H-1,3,5-triazine-2,4-dithione
CID 15644801
5,6-dichloro-2-heptadecyl-1H-imidazo[4,5-b]pyrazine
CID 5383665
4-chloro-5-methyl-2-tetradecyl-1H-imidazole
CID 163997972
4-bromo-5-methyl-2-tetradecyl-1H-imidazole
CID 101319947
4-bromo-2-heptadecyl-5-methyl-1H-imidazole
CID 101319950
4-sulfanylidene-2-undecyl-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one
CID 134603490
8-butyl-2-sulfanylidene-3,7-dihydropurin-6-one
CID 70978513
N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]butane-1-sulfonamide
CID 91948077
5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82464701

Frequently Asked Questions

What is the IUPAC name of 8-heptyl-1,3-dimethyl-7H-purine-2,6-dithione?
The IUPAC name of 8-heptyl-1,3-dimethyl-7H-purine-2,6-dithione (CID 57350118) is 8-heptyl-1,3-dimethyl-7H-purine-2,6-dithione.
What is the SMILES notation for 8-heptyl-1,3-dimethyl-7H-purine-2,6-dithione?
The canonical SMILES for 8-heptyl-1,3-dimethyl-7H-purine-2,6-dithione is CCCCCCCc1nc2c([nH]1)c(=S)n(C)c(=S)n2C.
What is the InChIKey of 8-heptyl-1,3-dimethyl-7H-purine-2,6-dithione?
The InChIKey is JXTAOGAZDZPMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S2/c1-4-5-6-7-8-9-10-15-11-12(16-10)17(2)14(20)18(3)13(11)19/h4-9H2,1-3H3,(H,15,16).
What are the key properties of 8-heptyl-1,3-dimethyl-7H-purine-2,6-dithione?
8-heptyl-1,3-dimethyl-7H-purine-2,6-dithione has a molecular weight of 310.49 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-heptyl-1,3-dimethyl-7H-purine-2,6-dithione is sourced from PubChem (CID 57350118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).