3-(cyclopropylmethyl)-8-propan-2-yl-6-(propylamino)-7H-purine-2-thione

C15H23N5S — CID 18473533

IUPAC3-(cyclopropylmethyl)-8-propan-2-yl-6-(propylamino)-7H-purine-2-thione
SMILESCCCNc1nc(=S)n(CC2CC2)c2nc(C(C)C)[nH]c12
InChIInChI=1S/C15H23N5S/c1-4-7-16-13-11-14(18-12(17-11)9(2)3)20(15(21)19-13)8-10-5-6-10/h9-10H,4-8H2,1-3H3,(H,17,18)(H,16,19,21)
InChIKeyFKGOIOKESIIKRY-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.84
Rot. Bonds6

About 3-(cyclopropylmethyl)-8-propan-2-yl-6-(propylamino)-7H-purine-2-thione

3-(cyclopropylmethyl)-8-propan-2-yl-6-(propylamino)-7H-purine-2-thione (PubChem CID 18473533) has the molecular formula C15H23N5S and a molecular weight of 305.45 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-8-propan-2-yl-6-(propylamino)-7H-purine-2-thione.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-8-propan-2-yl-6-(propylamino)-7H-purine-2-thione
PubChem CID18473533
Molecular FormulaC15H23N5S
Molecular Weight305.45 g/mol
Exact Mass305.17
IUPAC Name3-(cyclopropylmethyl)-8-propan-2-yl-6-(propylamino)-7H-purine-2-thione
SMILESCCCNc1nc(=S)n(CC2CC2)c2nc(C(C)C)[nH]c12
InChIInChI=1S/C15H23N5S/c1-4-7-16-13-11-14(18-12(17-11)9(2)3)20(15(21)19-13)8-10-5-6-10/h9-10H,4-8H2,1-3H3,(H,17,18)(H,16,19,21)
InChIKeyFKGOIOKESIIKRY-UHFFFAOYSA-N
XLogP3.84
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.84
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 3-(cyclopropylmethyl)-8-propan-2-yl-6-(propylamino)-7H-purine-2-thione?
The IUPAC name of 3-(cyclopropylmethyl)-8-propan-2-yl-6-(propylamino)-7H-purine-2-thione (CID 18473533) is 3-(cyclopropylmethyl)-8-propan-2-yl-6-(propylamino)-7H-purine-2-thione.
What is the SMILES notation for 3-(cyclopropylmethyl)-8-propan-2-yl-6-(propylamino)-7H-purine-2-thione?
The canonical SMILES for 3-(cyclopropylmethyl)-8-propan-2-yl-6-(propylamino)-7H-purine-2-thione is CCCNc1nc(=S)n(CC2CC2)c2nc(C(C)C)[nH]c12.
What is the InChIKey of 3-(cyclopropylmethyl)-8-propan-2-yl-6-(propylamino)-7H-purine-2-thione?
The InChIKey is FKGOIOKESIIKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5S/c1-4-7-16-13-11-14(18-12(17-11)9(2)3)20(15(21)19-13)8-10-5-6-10/h9-10H,4-8H2,1-3H3,(H,17,18)(H,16,19,21).
What are the key properties of 3-(cyclopropylmethyl)-8-propan-2-yl-6-(propylamino)-7H-purine-2-thione?
3-(cyclopropylmethyl)-8-propan-2-yl-6-(propylamino)-7H-purine-2-thione has a molecular weight of 305.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-8-propan-2-yl-6-(propylamino)-7H-purine-2-thione is sourced from PubChem (CID 18473533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).