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

C9H12N4S — CID 21115589

IUPAC6-butyl-1,7-dihydropurine-2-thione
SMILESCCCCc1[nH]c(=S)nc2nc[nH]c12
InChIInChI=1S/C9H12N4S/c1-2-3-4-6-7-8(11-5-10-7)13-9(14)12-6/h5H,2-4H2,1H3,(H2,10,11,12,13,14)
InChIKeyOXHDLSKGCBAQMW-UHFFFAOYSA-N
MW208.29 g/mol
LogP2.36
Rot. Bonds3

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

6-butyl-1,7-dihydropurine-2-thione (PubChem CID 21115589) has the molecular formula C9H12N4S and a molecular weight of 208.29 g/mol. Its IUPAC name is 6-butyl-1,7-dihydropurine-2-thione.

Molecular Properties

Compound Name6-butyl-1,7-dihydropurine-2-thione
PubChem CID21115589
Molecular FormulaC9H12N4S
Molecular Weight208.29 g/mol
Exact Mass208.08
IUPAC Name6-butyl-1,7-dihydropurine-2-thione
SMILESCCCCc1[nH]c(=S)nc2nc[nH]c12
InChIInChI=1S/C9H12N4S/c1-2-3-4-6-7-8(11-5-10-7)13-9(14)12-6/h5H,2-4H2,1H3,(H2,10,11,12,13,14)
InChIKeyOXHDLSKGCBAQMW-UHFFFAOYSA-N
XLogP2.36
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-heptyl-1,7-dihydropurine-2-thione
CID 19689093
6-butyl-5-fluoro-1H-pyrimidine-2-thione
CID 106659470
6-chloro-2-pentyl-7H-purine
CID 10978232
2-octyl-7H-purin-6-amine
CID 139890933
2-(4-butylanilino)-3,7-dihydropurine-6-thione
CID 3005246
4-butyl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4022870
1-butyl-7H-purine-6-thione
CID 3481028
6-tetradecyl-7H-purine
CID 101215358
2-pentylsulfanyl-1,7-dihydropurin-6-one
CID 135469329
4,5-dipentyl-1H-imidazole
CID 66778912
6-butyl-1H-1,3,5-triazine-2,4-dithione
CID 15644801
2,6-dichloro-7H-purine;tetrabutylazanium
CID 87468349

Frequently Asked Questions

What is the IUPAC name of 6-butyl-1,7-dihydropurine-2-thione?
The IUPAC name of 6-butyl-1,7-dihydropurine-2-thione (CID 21115589) is 6-butyl-1,7-dihydropurine-2-thione.
What is the SMILES notation for 6-butyl-1,7-dihydropurine-2-thione?
The canonical SMILES for 6-butyl-1,7-dihydropurine-2-thione is CCCCc1[nH]c(=S)nc2nc[nH]c12.
What is the InChIKey of 6-butyl-1,7-dihydropurine-2-thione?
The InChIKey is OXHDLSKGCBAQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S/c1-2-3-4-6-7-8(11-5-10-7)13-9(14)12-6/h5H,2-4H2,1H3,(H2,10,11,12,13,14).
What are the key properties of 6-butyl-1,7-dihydropurine-2-thione?
6-butyl-1,7-dihydropurine-2-thione has a molecular weight of 208.29 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1,7-dihydropurine-2-thione is sourced from PubChem (CID 21115589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).