8-cyclopropyl-3-propyl-7H-purine-2-thione

C11H14N4S — CID 140997960

IUPAC8-cyclopropyl-3-propyl-7H-purine-2-thione
SMILESCCCn1c(=S)ncc2[nH]c(C3CC3)nc21
InChIInChI=1S/C11H14N4S/c1-2-5-15-10-8(6-12-11(15)16)13-9(14-10)7-3-4-7/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyPAOQZOJIJUIKGB-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.78
Rot. Bonds3

About 8-cyclopropyl-3-propyl-7H-purine-2-thione

8-cyclopropyl-3-propyl-7H-purine-2-thione (PubChem CID 140997960) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 8-cyclopropyl-3-propyl-7H-purine-2-thione.

Molecular Properties

Compound Name8-cyclopropyl-3-propyl-7H-purine-2-thione
PubChem CID140997960
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name8-cyclopropyl-3-propyl-7H-purine-2-thione
SMILESCCCn1c(=S)ncc2[nH]c(C3CC3)nc21
InChIInChI=1S/C11H14N4S/c1-2-5-15-10-8(6-12-11(15)16)13-9(14-10)7-3-4-7/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyPAOQZOJIJUIKGB-UHFFFAOYSA-N
XLogP2.78
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-cyclohexyl-1-propyl-4H-imidazo[4,5-d]pyrazole
CID 135892905
8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one
CID 19382381
N-butyl-8-cyclopropyl-3-propyl-7H-purin-6-imine
CID 135592859
N-butyl-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride
CID 135731700
8-cyclopentyl-6-methylsulfanyl-3-propyl-7H-purin-2-one
CID 10469601
3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
CID 115398261
2-(1-butylpiperidin-4-yl)-1H-benzimidazole
CID 150629700
7-chloro-1-propyl-3H-imidazo[4,5-c]pyridine-2-thione
CID 130520524
6-bromo-2-cyclopropyl-3H-imidazo[4,5-c]pyridine
CID 162381410
3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230
8-cyclopentyl-3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135702819
6-methylsulfanyl-8-(4-oxocyclohexyl)-3-propyl-7H-purin-2-one
CID 22239987

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-3-propyl-7H-purine-2-thione?
The IUPAC name of 8-cyclopropyl-3-propyl-7H-purine-2-thione (CID 140997960) is 8-cyclopropyl-3-propyl-7H-purine-2-thione.
What is the SMILES notation for 8-cyclopropyl-3-propyl-7H-purine-2-thione?
The canonical SMILES for 8-cyclopropyl-3-propyl-7H-purine-2-thione is CCCn1c(=S)ncc2[nH]c(C3CC3)nc21.
What is the InChIKey of 8-cyclopropyl-3-propyl-7H-purine-2-thione?
The InChIKey is PAOQZOJIJUIKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-2-5-15-10-8(6-12-11(15)16)13-9(14-10)7-3-4-7/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of 8-cyclopropyl-3-propyl-7H-purine-2-thione?
8-cyclopropyl-3-propyl-7H-purine-2-thione has a molecular weight of 234.33 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-3-propyl-7H-purine-2-thione is sourced from PubChem (CID 140997960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).