9-prop-2-enyl-3H-purine-2-thione

C8H8N4S — CID 67576185

IUPAC9-prop-2-enyl-3H-purine-2-thione
SMILESC=CCn1cnc2cnc(=S)[nH]c21
InChIInChI=1S/C8H8N4S/c1-2-3-12-5-10-6-4-9-8(13)11-7(6)12/h2,4-5H,1,3H2,(H,9,11,13)
InChIKeyMFECBDCUKGKNGK-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.67
Rot. Bonds2

About 9-prop-2-enyl-3H-purine-2-thione

9-prop-2-enyl-3H-purine-2-thione (PubChem CID 67576185) has the molecular formula C8H8N4S and a molecular weight of 192.25 g/mol. Its IUPAC name is 9-prop-2-enyl-3H-purine-2-thione.

Molecular Properties

Compound Name9-prop-2-enyl-3H-purine-2-thione
PubChem CID67576185
Molecular FormulaC8H8N4S
Molecular Weight192.25 g/mol
Exact Mass192.05
IUPAC Name9-prop-2-enyl-3H-purine-2-thione
SMILESC=CCn1cnc2cnc(=S)[nH]c21
InChIInChI=1S/C8H8N4S/c1-2-3-12-5-10-6-4-9-8(13)11-7(6)12/h2,4-5H,1,3H2,(H,9,11,13)
InChIKeyMFECBDCUKGKNGK-UHFFFAOYSA-N
XLogP1.67
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-prop-2-enyl-3H-purine-2-thione?
The IUPAC name of 9-prop-2-enyl-3H-purine-2-thione (CID 67576185) is 9-prop-2-enyl-3H-purine-2-thione.
What is the SMILES notation for 9-prop-2-enyl-3H-purine-2-thione?
The canonical SMILES for 9-prop-2-enyl-3H-purine-2-thione is C=CCn1cnc2cnc(=S)[nH]c21.
What is the InChIKey of 9-prop-2-enyl-3H-purine-2-thione?
The InChIKey is MFECBDCUKGKNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4S/c1-2-3-12-5-10-6-4-9-8(13)11-7(6)12/h2,4-5H,1,3H2,(H,9,11,13).
What are the key properties of 9-prop-2-enyl-3H-purine-2-thione?
9-prop-2-enyl-3H-purine-2-thione has a molecular weight of 192.25 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-prop-2-enyl-3H-purine-2-thione is sourced from PubChem (CID 67576185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).