6-heptyl-1,7-dihydropurine-2-thione

C12H18N4S — CID 19689093

IUPAC6-heptyl-1,7-dihydropurine-2-thione
SMILESCCCCCCCc1[nH]c(=S)nc2nc[nH]c12
InChIInChI=1S/C12H18N4S/c1-2-3-4-5-6-7-9-10-11(14-8-13-10)16-12(17)15-9/h8H,2-7H2,1H3,(H2,13,14,15,16,17)
InChIKeyKHGYQXLRZDQLAA-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.53
Rot. Bonds6

About 6-heptyl-1,7-dihydropurine-2-thione

6-heptyl-1,7-dihydropurine-2-thione (PubChem CID 19689093) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 6-heptyl-1,7-dihydropurine-2-thione.

Molecular Properties

Compound Name6-heptyl-1,7-dihydropurine-2-thione
PubChem CID19689093
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name6-heptyl-1,7-dihydropurine-2-thione
SMILESCCCCCCCc1[nH]c(=S)nc2nc[nH]c12
InChIInChI=1S/C12H18N4S/c1-2-3-4-5-6-7-9-10-11(14-8-13-10)16-12(17)15-9/h8H,2-7H2,1H3,(H2,13,14,15,16,17)
InChIKeyKHGYQXLRZDQLAA-UHFFFAOYSA-N
XLogP3.53
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

6-butyl-1,7-dihydropurine-2-thione
CID 21115589
2-octyl-7H-purin-6-amine
CID 139890933
6-tetradecyl-7H-purine
CID 101215358
6-chloro-2-pentyl-7H-purine
CID 10978232
4,5-dioctadecyl-1H-imidazole
CID 141093260
4,5-dipentyl-1H-imidazole
CID 66778912
6-dodecylsulfanyl-7H-purine
CID 3778984
1-butyl-7H-purine-6-thione
CID 3481028
2-pentylsulfanyl-1,7-dihydropurin-6-one
CID 135469329
2-N-ethyl-6-N-octyl-7H-purine-2,6-diamine
CID 114785797
2,6-dichloro-7H-purine;tetrabutylazanium
CID 87468349
4-heptyl-5-methyl-1H-imidazole
CID 89069470

Frequently Asked Questions

What is the IUPAC name of 6-heptyl-1,7-dihydropurine-2-thione?
The IUPAC name of 6-heptyl-1,7-dihydropurine-2-thione (CID 19689093) is 6-heptyl-1,7-dihydropurine-2-thione.
What is the SMILES notation for 6-heptyl-1,7-dihydropurine-2-thione?
The canonical SMILES for 6-heptyl-1,7-dihydropurine-2-thione is CCCCCCCc1[nH]c(=S)nc2nc[nH]c12.
What is the InChIKey of 6-heptyl-1,7-dihydropurine-2-thione?
The InChIKey is KHGYQXLRZDQLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-2-3-4-5-6-7-9-10-11(14-8-13-10)16-12(17)15-9/h8H,2-7H2,1H3,(H2,13,14,15,16,17).
What are the key properties of 6-heptyl-1,7-dihydropurine-2-thione?
6-heptyl-1,7-dihydropurine-2-thione has a molecular weight of 250.37 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyl-1,7-dihydropurine-2-thione is sourced from PubChem (CID 19689093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).