4-thia-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaene

C16H8N2S — CID 14867653

IUPAC4-thia-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaene
SMILESc1cc2ccc3cccc4c5nsnc5c(c1)c2c34
InChIInChI=1S/C16H8N2S/c1-3-9-7-8-10-4-2-6-12-14(10)13(9)11(5-1)15-16(12)18-19-17-15/h1-8H
InChIKeyRSTDIKJOEIERRN-UHFFFAOYSA-N
MW260.32 g/mol
LogP4.59
Rot. Bonds

About 4-thia-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaene

4-thia-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaene (PubChem CID 14867653) has the molecular formula C16H8N2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 4-thia-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaene.

Molecular Properties

Compound Name4-thia-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaene
PubChem CID14867653
Molecular FormulaC16H8N2S
Molecular Weight260.32 g/mol
Exact Mass260.04
IUPAC Name4-thia-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaene
SMILESc1cc2ccc3cccc4c5nsnc5c(c1)c2c34
InChIInChI=1S/C16H8N2S/c1-3-9-7-8-10-4-2-6-12-14(10)13(9)11(5-1)15-16(12)18-19-17-15/h1-8H
InChIKeyRSTDIKJOEIERRN-UHFFFAOYSA-N
XLogP4.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-thia-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaene?
The IUPAC name of 4-thia-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaene (CID 14867653) is 4-thia-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaene.
What is the SMILES notation for 4-thia-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaene?
The canonical SMILES for 4-thia-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaene is c1cc2ccc3cccc4c5nsnc5c(c1)c2c34.
What is the InChIKey of 4-thia-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaene?
The InChIKey is RSTDIKJOEIERRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2S/c1-3-9-7-8-10-4-2-6-12-14(10)13(9)11(5-1)15-16(12)18-19-17-15/h1-8H.
What are the key properties of 4-thia-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaene?
4-thia-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaene has a molecular weight of 260.32 g/mol, XLogP of 4.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thia-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaene is sourced from PubChem (CID 14867653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).