6-methylidene-8-[(E)-3-phenylprop-2-enyl]sulfanyl-3,7-dihydropurine-2-thione

C15H14N4S2 — CID 167133257

IUPAC6-methylidene-8-[(E)-3-phenylprop-2-enyl]sulfanyl-3,7-dihydropurine-2-thione
SMILESC=C1NC(=S)Nc2nc(SC/C=C/c3ccccc3)[nH]c21
InChIInChI=1S/C15H14N4S2/c1-10-12-13(18-14(20)16-10)19-15(17-12)21-9-5-8-11-6-3-2-4-7-11/h2-8H,1,9H2,(H,17,19)(H2,16,18,20)/b8-5+
InChIKeyYJOUTMQCJRQMJW-VMPITWQZSA-N
MW314.44 g/mol
LogP3.49
Rot. Bonds4

About 6-methylidene-8-[(E)-3-phenylprop-2-enyl]sulfanyl-3,7-dihydropurine-2-thione

6-methylidene-8-[(E)-3-phenylprop-2-enyl]sulfanyl-3,7-dihydropurine-2-thione (PubChem CID 167133257) has the molecular formula C15H14N4S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 6-methylidene-8-[(E)-3-phenylprop-2-enyl]sulfanyl-3,7-dihydropurine-2-thione.

Molecular Properties

Compound Name6-methylidene-8-[(E)-3-phenylprop-2-enyl]sulfanyl-3,7-dihydropurine-2-thione
PubChem CID167133257
Molecular FormulaC15H14N4S2
Molecular Weight314.44 g/mol
Exact Mass314.07
IUPAC Name6-methylidene-8-[(E)-3-phenylprop-2-enyl]sulfanyl-3,7-dihydropurine-2-thione
SMILESC=C1NC(=S)Nc2nc(SC/C=C/c3ccccc3)[nH]c21
InChIInChI=1S/C15H14N4S2/c1-10-12-13(18-14(20)16-10)19-15(17-12)21-9-5-8-11-6-3-2-4-7-11/h2-8H,1,9H2,(H,17,19)(H2,16,18,20)/b8-5+
InChIKeyYJOUTMQCJRQMJW-VMPITWQZSA-N
XLogP3.49
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methylidene-8-[(E)-3-phenylprop-2-enyl]sulfanyl-3,7-dihydropurine-2-thione?
The IUPAC name of 6-methylidene-8-[(E)-3-phenylprop-2-enyl]sulfanyl-3,7-dihydropurine-2-thione (CID 167133257) is 6-methylidene-8-[(E)-3-phenylprop-2-enyl]sulfanyl-3,7-dihydropurine-2-thione.
What is the SMILES notation for 6-methylidene-8-[(E)-3-phenylprop-2-enyl]sulfanyl-3,7-dihydropurine-2-thione?
The canonical SMILES for 6-methylidene-8-[(E)-3-phenylprop-2-enyl]sulfanyl-3,7-dihydropurine-2-thione is C=C1NC(=S)Nc2nc(SC/C=C/c3ccccc3)[nH]c21.
What is the InChIKey of 6-methylidene-8-[(E)-3-phenylprop-2-enyl]sulfanyl-3,7-dihydropurine-2-thione?
The InChIKey is YJOUTMQCJRQMJW-VMPITWQZSA-N. The full InChI is InChI=1S/C15H14N4S2/c1-10-12-13(18-14(20)16-10)19-15(17-12)21-9-5-8-11-6-3-2-4-7-11/h2-8H,1,9H2,(H,17,19)(H2,16,18,20)/b8-5+.
What are the key properties of 6-methylidene-8-[(E)-3-phenylprop-2-enyl]sulfanyl-3,7-dihydropurine-2-thione?
6-methylidene-8-[(E)-3-phenylprop-2-enyl]sulfanyl-3,7-dihydropurine-2-thione has a molecular weight of 314.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-8-[(E)-3-phenylprop-2-enyl]sulfanyl-3,7-dihydropurine-2-thione is sourced from PubChem (CID 167133257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).