8-propan-2-yl-13-propan-2-ylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene

C19H23N3S2 — CID 1387280

IUPAC8-propan-2-yl-13-propan-2-ylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESCC(C)Sc1ncnc2c1sc1nc(C(C)C)c3c(c12)CCCC3
InChIInChI=1S/C19H23N3S2/c1-10(2)15-13-8-6-5-7-12(13)14-16-17(24-18(14)22-15)19(21-9-20-16)23-11(3)4/h9-11H,5-8H2,1-4H3
InChIKeyOMGJETSWRDXXLN-UHFFFAOYSA-N
MW357.55 g/mol
LogP5.74
Rot. Bonds3

About 8-propan-2-yl-13-propan-2-ylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene

8-propan-2-yl-13-propan-2-ylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (PubChem CID 1387280) has the molecular formula C19H23N3S2 and a molecular weight of 357.55 g/mol. Its IUPAC name is 8-propan-2-yl-13-propan-2-ylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene.

Molecular Properties

Compound Name8-propan-2-yl-13-propan-2-ylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
PubChem CID1387280
Molecular FormulaC19H23N3S2
Molecular Weight357.55 g/mol
Exact Mass357.13
IUPAC Name8-propan-2-yl-13-propan-2-ylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESCC(C)Sc1ncnc2c1sc1nc(C(C)C)c3c(c12)CCCC3
InChIInChI=1S/C19H23N3S2/c1-10(2)15-13-8-6-5-7-12(13)14-16-17(24-18(14)22-15)19(21-9-20-16)23-11(3)4/h9-11H,5-8H2,1-4H3
InChIKeyOMGJETSWRDXXLN-UHFFFAOYSA-N
XLogP5.74
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.55
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-propan-2-yl-13-propan-2-ylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-13-propan-2-ylsulfanyl-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 8-propan-2-yl-13-propan-2-ylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (CID 1387280) is 8-propan-2-yl-13-propan-2-ylsulfanyl-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 8-propan-2-yl-13-propan-2-ylsulfanyl-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 8-propan-2-yl-13-propan-2-ylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene is CC(C)Sc1ncnc2c1sc1nc(C(C)C)c3c(c12)CCCC3.
What is the InChIKey of 8-propan-2-yl-13-propan-2-ylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The InChIKey is OMGJETSWRDXXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S2/c1-10(2)15-13-8-6-5-7-12(13)14-16-17(24-18(14)22-15)19(21-9-20-16)23-11(3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of 8-propan-2-yl-13-propan-2-ylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
8-propan-2-yl-13-propan-2-ylsulfanyl-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 357.55 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-13-propan-2-ylsulfanyl-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 1387280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).