17-methyl-3-thia-14,17-diazatetracyclo[12.4.0.02,6.08,13]octadeca-2(6),4,8,10,12-pentaene

C16H18N2S — CID 13048194

IUPAC17-methyl-3-thia-14,17-diazatetracyclo[12.4.0.02,6.08,13]octadeca-2(6),4,8,10,12-pentaene
SMILESCN1CCN2c3ccccc3Cc3ccsc3C2C1
InChIInChI=1S/C16H18N2S/c1-17-7-8-18-14-5-3-2-4-12(14)10-13-6-9-19-16(13)15(18)11-17/h2-6,9,15H,7-8,10-11H2,1H3
InChIKeyJUZQBDQBBNSXAF-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.15
Rot. Bonds

About 17-methyl-3-thia-14,17-diazatetracyclo[12.4.0.02,6.08,13]octadeca-2(6),4,8,10,12-pentaene

17-methyl-3-thia-14,17-diazatetracyclo[12.4.0.02,6.08,13]octadeca-2(6),4,8,10,12-pentaene (PubChem CID 13048194) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 17-methyl-3-thia-14,17-diazatetracyclo[12.4.0.02,6.08,13]octadeca-2(6),4,8,10,12-pentaene.

Molecular Properties

Compound Name17-methyl-3-thia-14,17-diazatetracyclo[12.4.0.02,6.08,13]octadeca-2(6),4,8,10,12-pentaene
PubChem CID13048194
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name17-methyl-3-thia-14,17-diazatetracyclo[12.4.0.02,6.08,13]octadeca-2(6),4,8,10,12-pentaene
SMILESCN1CCN2c3ccccc3Cc3ccsc3C2C1
InChIInChI=1S/C16H18N2S/c1-17-7-8-18-14-5-3-2-4-12(14)10-13-6-9-19-16(13)15(18)11-17/h2-6,9,15H,7-8,10-11H2,1H3
InChIKeyJUZQBDQBBNSXAF-UHFFFAOYSA-N
XLogP3.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 17-methyl-3-thia-14,17-diazatetracyclo[12.4.0.02,6.08,13]octadeca-2(6),4,8,10,12-pentaene?
The IUPAC name of 17-methyl-3-thia-14,17-diazatetracyclo[12.4.0.02,6.08,13]octadeca-2(6),4,8,10,12-pentaene (CID 13048194) is 17-methyl-3-thia-14,17-diazatetracyclo[12.4.0.02,6.08,13]octadeca-2(6),4,8,10,12-pentaene.
What is the SMILES notation for 17-methyl-3-thia-14,17-diazatetracyclo[12.4.0.02,6.08,13]octadeca-2(6),4,8,10,12-pentaene?
The canonical SMILES for 17-methyl-3-thia-14,17-diazatetracyclo[12.4.0.02,6.08,13]octadeca-2(6),4,8,10,12-pentaene is CN1CCN2c3ccccc3Cc3ccsc3C2C1.
What is the InChIKey of 17-methyl-3-thia-14,17-diazatetracyclo[12.4.0.02,6.08,13]octadeca-2(6),4,8,10,12-pentaene?
The InChIKey is JUZQBDQBBNSXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-17-7-8-18-14-5-3-2-4-12(14)10-13-6-9-19-16(13)15(18)11-17/h2-6,9,15H,7-8,10-11H2,1H3.
What are the key properties of 17-methyl-3-thia-14,17-diazatetracyclo[12.4.0.02,6.08,13]octadeca-2(6),4,8,10,12-pentaene?
17-methyl-3-thia-14,17-diazatetracyclo[12.4.0.02,6.08,13]octadeca-2(6),4,8,10,12-pentaene has a molecular weight of 270.40 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-3-thia-14,17-diazatetracyclo[12.4.0.02,6.08,13]octadeca-2(6),4,8,10,12-pentaene is sourced from PubChem (CID 13048194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).