8-(4-prop-2-enylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C16H18N4S — CID 10756517

IUPAC8-(4-prop-2-enylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESC=CCN1CCN(c2nc3sccc3n3cccc23)CC1
InChIInChI=1S/C16H18N4S/c1-2-6-18-8-10-19(11-9-18)15-13-4-3-7-20(13)14-5-12-21-16(14)17-15/h2-5,7,12H,1,6,8-11H2
InChIKeyRCXDTIWYBMIRHQ-UHFFFAOYSA-N
MW298.42 g/mol
LogP2.86
Rot. Bonds3

About 8-(4-prop-2-enylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

8-(4-prop-2-enylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 10756517) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 8-(4-prop-2-enylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name8-(4-prop-2-enylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID10756517
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name8-(4-prop-2-enylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESC=CCN1CCN(c2nc3sccc3n3cccc23)CC1
InChIInChI=1S/C16H18N4S/c1-2-6-18-8-10-19(11-9-18)15-13-4-3-7-20(13)14-5-12-21-16(14)17-15/h2-5,7,12H,1,6,8-11H2
InChIKeyRCXDTIWYBMIRHQ-UHFFFAOYSA-N
XLogP2.86
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-prop-2-enylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 8-(4-prop-2-enylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 10756517) is 8-(4-prop-2-enylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 8-(4-prop-2-enylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 8-(4-prop-2-enylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is C=CCN1CCN(c2nc3sccc3n3cccc23)CC1.
What is the InChIKey of 8-(4-prop-2-enylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is RCXDTIWYBMIRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-2-6-18-8-10-19(11-9-18)15-13-4-3-7-20(13)14-5-12-21-16(14)17-15/h2-5,7,12H,1,6,8-11H2.
What are the key properties of 8-(4-prop-2-enylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
8-(4-prop-2-enylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 298.42 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-prop-2-enylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 10756517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).