4,4,8-trimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene

C16H17N3S — CID 141142197

IUPAC4,4,8-trimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESCc1nc2sc3cncnc3c2c2c1CCC(C)(C)C2
InChIInChI=1S/C16H17N3S/c1-9-10-4-5-16(2,3)6-11(10)13-14-12(7-17-8-18-14)20-15(13)19-9/h7-8H,4-6H2,1-3H3
InChIKeyHIGNRALYRWCFDC-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.06
Rot. Bonds

About 4,4,8-trimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene

4,4,8-trimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (PubChem CID 141142197) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 4,4,8-trimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene.

Molecular Properties

Compound Name4,4,8-trimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
PubChem CID141142197
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name4,4,8-trimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESCc1nc2sc3cncnc3c2c2c1CCC(C)(C)C2
InChIInChI=1S/C16H17N3S/c1-9-10-4-5-16(2,3)6-11(10)13-14-12(7-17-8-18-14)20-15(13)19-9/h7-8H,4-6H2,1-3H3
InChIKeyHIGNRALYRWCFDC-UHFFFAOYSA-N
XLogP4.06
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,8-trimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The IUPAC name of 4,4,8-trimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (CID 141142197) is 4,4,8-trimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene.
What is the SMILES notation for 4,4,8-trimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The canonical SMILES for 4,4,8-trimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene is Cc1nc2sc3cncnc3c2c2c1CCC(C)(C)C2.
What is the InChIKey of 4,4,8-trimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The InChIKey is HIGNRALYRWCFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-9-10-4-5-16(2,3)6-11(10)13-14-12(7-17-8-18-14)20-15(13)19-9/h7-8H,4-6H2,1-3H3.
What are the key properties of 4,4,8-trimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
4,4,8-trimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene has a molecular weight of 283.40 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,8-trimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene is sourced from PubChem (CID 141142197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).