8-cyclopropyl-6-(ethylamino)-3-propyl-7H-purine-2-thione

C13H19N5S — CID 15544708

IUPAC8-cyclopropyl-6-(ethylamino)-3-propyl-7H-purine-2-thione
SMILESCCCn1c(=S)nc(NCC)c2[nH]c(C3CC3)nc21
InChIInChI=1S/C13H19N5S/c1-3-7-18-12-9(11(14-4-2)17-13(18)19)15-10(16-12)8-5-6-8/h8H,3-7H2,1-2H3,(H,15,16)(H,14,17,19)
InChIKeyHGHBCBSPFKYGOU-UHFFFAOYSA-N
MW277.40 g/mol
LogP3.21
Rot. Bonds5

About 8-cyclopropyl-6-(ethylamino)-3-propyl-7H-purine-2-thione

8-cyclopropyl-6-(ethylamino)-3-propyl-7H-purine-2-thione (PubChem CID 15544708) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is 8-cyclopropyl-6-(ethylamino)-3-propyl-7H-purine-2-thione.

Molecular Properties

Compound Name8-cyclopropyl-6-(ethylamino)-3-propyl-7H-purine-2-thione
PubChem CID15544708
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC Name8-cyclopropyl-6-(ethylamino)-3-propyl-7H-purine-2-thione
SMILESCCCn1c(=S)nc(NCC)c2[nH]c(C3CC3)nc21
InChIInChI=1S/C13H19N5S/c1-3-7-18-12-9(11(14-4-2)17-13(18)19)15-10(16-12)8-5-6-8/h8H,3-7H2,1-2H3,(H,15,16)(H,14,17,19)
InChIKeyHGHBCBSPFKYGOU-UHFFFAOYSA-N
XLogP3.21
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 8-cyclopropyl-6-(ethylamino)-3-propyl-7H-purine-2-thione?
The IUPAC name of 8-cyclopropyl-6-(ethylamino)-3-propyl-7H-purine-2-thione (CID 15544708) is 8-cyclopropyl-6-(ethylamino)-3-propyl-7H-purine-2-thione.
What is the SMILES notation for 8-cyclopropyl-6-(ethylamino)-3-propyl-7H-purine-2-thione?
The canonical SMILES for 8-cyclopropyl-6-(ethylamino)-3-propyl-7H-purine-2-thione is CCCn1c(=S)nc(NCC)c2[nH]c(C3CC3)nc21.
What is the InChIKey of 8-cyclopropyl-6-(ethylamino)-3-propyl-7H-purine-2-thione?
The InChIKey is HGHBCBSPFKYGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S/c1-3-7-18-12-9(11(14-4-2)17-13(18)19)15-10(16-12)8-5-6-8/h8H,3-7H2,1-2H3,(H,15,16)(H,14,17,19).
What are the key properties of 8-cyclopropyl-6-(ethylamino)-3-propyl-7H-purine-2-thione?
8-cyclopropyl-6-(ethylamino)-3-propyl-7H-purine-2-thione has a molecular weight of 277.40 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-6-(ethylamino)-3-propyl-7H-purine-2-thione is sourced from PubChem (CID 15544708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).