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

C16H23N5S — CID 18473541

IUPAC6-(cyclopentylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione
SMILESCCCn1c(=S)nc(NC2CCCC2)c2[nH]c(C3CC3)nc21
InChIInChI=1S/C16H23N5S/c1-2-9-21-15-12(18-13(19-15)10-7-8-10)14(20-16(21)22)17-11-5-3-4-6-11/h10-11H,2-9H2,1H3,(H,18,19)(H,17,20,22)
InChIKeyQIIAMUOCXLXNCP-UHFFFAOYSA-N
MW317.46 g/mol
LogP4.13
Rot. Bonds5

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

6-(cyclopentylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione (PubChem CID 18473541) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is 6-(cyclopentylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione.

Molecular Properties

Compound Name6-(cyclopentylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione
PubChem CID18473541
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC Name6-(cyclopentylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione
SMILESCCCn1c(=S)nc(NC2CCCC2)c2[nH]c(C3CC3)nc21
InChIInChI=1S/C16H23N5S/c1-2-9-21-15-12(18-13(19-15)10-7-8-10)14(20-16(21)22)17-11-5-3-4-6-11/h10-11H,2-9H2,1H3,(H,18,19)(H,17,20,22)
InChIKeyQIIAMUOCXLXNCP-UHFFFAOYSA-N
XLogP4.13
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.13
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 6-(cyclopentylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione?
The IUPAC name of 6-(cyclopentylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione (CID 18473541) is 6-(cyclopentylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione.
What is the SMILES notation for 6-(cyclopentylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione?
The canonical SMILES for 6-(cyclopentylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione is CCCn1c(=S)nc(NC2CCCC2)c2[nH]c(C3CC3)nc21.
What is the InChIKey of 6-(cyclopentylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione?
The InChIKey is QIIAMUOCXLXNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S/c1-2-9-21-15-12(18-13(19-15)10-7-8-10)14(20-16(21)22)17-11-5-3-4-6-11/h10-11H,2-9H2,1H3,(H,18,19)(H,17,20,22).
What are the key properties of 6-(cyclopentylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione?
6-(cyclopentylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione has a molecular weight of 317.46 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopentylamino)-8-cyclopropyl-3-propyl-7H-purine-2-thione is sourced from PubChem (CID 18473541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).