1,5,7,14,14-pentamethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene

C16H20N2S — CID 59793419

IUPAC1,5,7,14,14-pentamethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene
SMILESCc1sc(C)c2nc3c(nc12)C1CCC3(C)C1(C)C
InChIInChI=1S/C16H20N2S/c1-8-11-12(9(2)19-8)18-14-13(17-11)10-6-7-16(14,5)15(10,3)4/h10H,6-7H2,1-5H3
InChIKeyDUCNINLRGLPBQX-UHFFFAOYSA-N
MW272.42 g/mol
LogP4.48
Rot. Bonds

About 1,5,7,14,14-pentamethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene

1,5,7,14,14-pentamethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene (PubChem CID 59793419) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 1,5,7,14,14-pentamethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene.

Molecular Properties

Compound Name1,5,7,14,14-pentamethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene
PubChem CID59793419
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name1,5,7,14,14-pentamethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene
SMILESCc1sc(C)c2nc3c(nc12)C1CCC3(C)C1(C)C
InChIInChI=1S/C16H20N2S/c1-8-11-12(9(2)19-8)18-14-13(17-11)10-6-7-16(14,5)15(10,3)4/h10H,6-7H2,1-5H3
InChIKeyDUCNINLRGLPBQX-UHFFFAOYSA-N
XLogP4.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5,7,14,14-pentamethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene?
The IUPAC name of 1,5,7,14,14-pentamethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene (CID 59793419) is 1,5,7,14,14-pentamethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene.
What is the SMILES notation for 1,5,7,14,14-pentamethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene?
The canonical SMILES for 1,5,7,14,14-pentamethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene is Cc1sc(C)c2nc3c(nc12)C1CCC3(C)C1(C)C.
What is the InChIKey of 1,5,7,14,14-pentamethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene?
The InChIKey is DUCNINLRGLPBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-8-11-12(9(2)19-8)18-14-13(17-11)10-6-7-16(14,5)15(10,3)4/h10H,6-7H2,1-5H3.
What are the key properties of 1,5,7,14,14-pentamethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene?
1,5,7,14,14-pentamethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene has a molecular weight of 272.42 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,7,14,14-pentamethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene is sourced from PubChem (CID 59793419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).