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

C15H23N5S — CID 18473515

IUPAC6-(butylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione
SMILESCCCCNc1nc(=S)n(CCC)c2nc(C3CC3)[nH]c12
InChIInChI=1S/C15H23N5S/c1-3-5-8-16-13-11-14(18-12(17-11)10-6-7-10)20(9-4-2)15(21)19-13/h10H,3-9H2,1-2H3,(H,17,18)(H,16,19,21)
InChIKeyYLOPEOGRRVRSJZ-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.99
Rot. Bonds7

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

6-(butylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione (PubChem CID 18473515) has the molecular formula C15H23N5S and a molecular weight of 305.45 g/mol. Its IUPAC name is 6-(butylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione.

Molecular Properties

Compound Name6-(butylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione
PubChem CID18473515
Molecular FormulaC15H23N5S
Molecular Weight305.45 g/mol
Exact Mass305.17
IUPAC Name6-(butylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione
SMILESCCCCNc1nc(=S)n(CCC)c2nc(C3CC3)[nH]c12
InChIInChI=1S/C15H23N5S/c1-3-5-8-16-13-11-14(18-12(17-11)10-6-7-10)20(9-4-2)15(21)19-13/h10H,3-9H2,1-2H3,(H,17,18)(H,16,19,21)
InChIKeyYLOPEOGRRVRSJZ-UHFFFAOYSA-N
XLogP3.99
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.99
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione?
The IUPAC name of 6-(butylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione (CID 18473515) is 6-(butylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione.
What is the SMILES notation for 6-(butylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione?
The canonical SMILES for 6-(butylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione is CCCCNc1nc(=S)n(CCC)c2nc(C3CC3)[nH]c12.
What is the InChIKey of 6-(butylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione?
The InChIKey is YLOPEOGRRVRSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5S/c1-3-5-8-16-13-11-14(18-12(17-11)10-6-7-10)20(9-4-2)15(21)19-13/h10H,3-9H2,1-2H3,(H,17,18)(H,16,19,21).
What are the key properties of 6-(butylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione?
6-(butylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione has a molecular weight of 305.45 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione is sourced from PubChem (CID 18473515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).