4,9-dimethyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,14-hexaene;ethane

C16H18N2S2 — CID 144994363

IUPAC4,9-dimethyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,14-hexaene;ethane
SMILESCC.Cc1cc2c3c(c4cc(C)sc4c2s1)NC=CN3
InChIInChI=1S/C14H12N2S2.C2H6/c1-7-5-9-11-12(16-4-3-15-11)10-6-8(2)18-14(10)13(9)17-7;1-2/h3-6,15-16H,1-2H3;1-2H3
InChIKeyYQPCEFHYPAOBJZ-UHFFFAOYSA-N
MW302.47 g/mol
LogP6.07
Rot. Bonds

About 4,9-dimethyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,14-hexaene;ethane

4,9-dimethyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,14-hexaene;ethane (PubChem CID 144994363) has the molecular formula C16H18N2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 4,9-dimethyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,14-hexaene;ethane.

Molecular Properties

Compound Name4,9-dimethyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,14-hexaene;ethane
PubChem CID144994363
Molecular FormulaC16H18N2S2
Molecular Weight302.47 g/mol
Exact Mass302.09
IUPAC Name4,9-dimethyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,14-hexaene;ethane
SMILESCC.Cc1cc2c3c(c4cc(C)sc4c2s1)NC=CN3
InChIInChI=1S/C14H12N2S2.C2H6/c1-7-5-9-11-12(16-4-3-15-11)10-6-8(2)18-14(10)13(9)17-7;1-2/h3-6,15-16H,1-2H3;1-2H3
InChIKeyYQPCEFHYPAOBJZ-UHFFFAOYSA-N
XLogP6.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.47
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,9-dimethyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,14-hexaene;ethane?
The IUPAC name of 4,9-dimethyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,14-hexaene;ethane (CID 144994363) is 4,9-dimethyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,14-hexaene;ethane.
What is the SMILES notation for 4,9-dimethyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,14-hexaene;ethane?
The canonical SMILES for 4,9-dimethyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,14-hexaene;ethane is CC.Cc1cc2c3c(c4cc(C)sc4c2s1)NC=CN3.
What is the InChIKey of 4,9-dimethyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,14-hexaene;ethane?
The InChIKey is YQPCEFHYPAOBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S2.C2H6/c1-7-5-9-11-12(16-4-3-15-11)10-6-8(2)18-14(10)13(9)17-7;1-2/h3-6,15-16H,1-2H3;1-2H3.
What are the key properties of 4,9-dimethyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,14-hexaene;ethane?
4,9-dimethyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,14-hexaene;ethane has a molecular weight of 302.47 g/mol, XLogP of 6.07, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dimethyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,14-hexaene;ethane is sourced from PubChem (CID 144994363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).