8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione

C19H15N3S2 — CID 943881

IUPAC8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione
SMILESS=c1nc[nH]c2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3
InChIInChI=1S/C19H15N3S2/c23-18-17-16(20-10-21-18)14-12-8-4-5-9-13(12)15(22-19(14)24-17)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,20,21,23)
InChIKeyFIPCICHNOBBVMY-UHFFFAOYSA-N
MW349.48 g/mol
LogP5.45
Rot. Bonds1

About 8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione

8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione (PubChem CID 943881) has the molecular formula C19H15N3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione.

Molecular Properties

Compound Name8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione
PubChem CID943881
Molecular FormulaC19H15N3S2
Molecular Weight349.48 g/mol
Exact Mass349.07
IUPAC Name8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione
SMILESS=c1nc[nH]c2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3
InChIInChI=1S/C19H15N3S2/c23-18-17-16(20-10-21-18)14-12-8-4-5-9-13(12)15(22-19(14)24-17)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,20,21,23)
InChIKeyFIPCICHNOBBVMY-UHFFFAOYSA-N
XLogP5.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione?
The IUPAC name of 8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione (CID 943881) is 8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione.
What is the SMILES notation for 8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione?
The canonical SMILES for 8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione is S=c1nc[nH]c2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3.
What is the InChIKey of 8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione?
The InChIKey is FIPCICHNOBBVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3S2/c23-18-17-16(20-10-21-18)14-12-8-4-5-9-13(12)15(22-19(14)24-17)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,20,21,23).
What are the key properties of 8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione?
8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione has a molecular weight of 349.48 g/mol, XLogP of 5.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),14-pentaene-13-thione is sourced from PubChem (CID 943881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).