2-amino-9-hexyl-3,7-dihydropurine-6,8-dithione

C11H17N5S2 — CID 3007369

IUPAC2-amino-9-hexyl-3,7-dihydropurine-6,8-dithione
SMILESCCCCCCn1c(=S)[nH]c2c(=S)nc(N)[nH]c21
InChIInChI=1S/C11H17N5S2/c1-2-3-4-5-6-16-8-7(13-11(16)18)9(17)15-10(12)14-8/h2-6H2,1H3,(H,13,18)(H3,12,14,15,17)
InChIKeyMNEGZUAAMQJKBN-UHFFFAOYSA-N
MW283.43 g/mol
LogP3.31
Rot. Bonds5

About 2-amino-9-hexyl-3,7-dihydropurine-6,8-dithione

2-amino-9-hexyl-3,7-dihydropurine-6,8-dithione (PubChem CID 3007369) has the molecular formula C11H17N5S2 and a molecular weight of 283.43 g/mol. Its IUPAC name is 2-amino-9-hexyl-3,7-dihydropurine-6,8-dithione.

Molecular Properties

Compound Name2-amino-9-hexyl-3,7-dihydropurine-6,8-dithione
PubChem CID3007369
Molecular FormulaC11H17N5S2
Molecular Weight283.43 g/mol
Exact Mass283.09
IUPAC Name2-amino-9-hexyl-3,7-dihydropurine-6,8-dithione
SMILESCCCCCCn1c(=S)[nH]c2c(=S)nc(N)[nH]c21
InChIInChI=1S/C11H17N5S2/c1-2-3-4-5-6-16-8-7(13-11(16)18)9(17)15-10(12)14-8/h2-6H2,1H3,(H,13,18)(H3,12,14,15,17)
InChIKeyMNEGZUAAMQJKBN-UHFFFAOYSA-N
XLogP3.31
TPSA75.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.43
LogP ≤ 53.31
H-Bond Donors ≤ 53
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

CID 20980232
CID 20980232

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-hexyl-3,7-dihydropurine-6,8-dithione?
The IUPAC name of 2-amino-9-hexyl-3,7-dihydropurine-6,8-dithione (CID 3007369) is 2-amino-9-hexyl-3,7-dihydropurine-6,8-dithione.
What is the SMILES notation for 2-amino-9-hexyl-3,7-dihydropurine-6,8-dithione?
The canonical SMILES for 2-amino-9-hexyl-3,7-dihydropurine-6,8-dithione is CCCCCCn1c(=S)[nH]c2c(=S)nc(N)[nH]c21.
What is the InChIKey of 2-amino-9-hexyl-3,7-dihydropurine-6,8-dithione?
The InChIKey is MNEGZUAAMQJKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5S2/c1-2-3-4-5-6-16-8-7(13-11(16)18)9(17)15-10(12)14-8/h2-6H2,1H3,(H,13,18)(H3,12,14,15,17).
What are the key properties of 2-amino-9-hexyl-3,7-dihydropurine-6,8-dithione?
2-amino-9-hexyl-3,7-dihydropurine-6,8-dithione has a molecular weight of 283.43 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-hexyl-3,7-dihydropurine-6,8-dithione is sourced from PubChem (CID 3007369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).