(3E,9E)-11-methylidene-12-thia-5,7-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene

C16H12N2S — CID 170257040

IUPAC(3E,9E)-11-methylidene-12-thia-5,7-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene
SMILESC=C1/C=c2/cncn/c2=C/CC2=C(C=C=CC=C2)S1
InChIInChI=1S/C16H12N2S/c1-12-9-14-10-17-11-18-15(14)8-7-13-5-3-2-4-6-16(13)19-12/h2-3,5-6,8-11H,1,7H2/b14-9-,15-8+
InChIKeyIUFJOKWJESWZTB-GFFSLUEMSA-N
MW264.35 g/mol
LogP2.22
Rot. Bonds

About (3E,9E)-11-methylidene-12-thia-5,7-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene

(3E,9E)-11-methylidene-12-thia-5,7-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene (PubChem CID 170257040) has the molecular formula C16H12N2S and a molecular weight of 264.35 g/mol. Its IUPAC name is (3E,9E)-11-methylidene-12-thia-5,7-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene.

Molecular Properties

Compound Name(3E,9E)-11-methylidene-12-thia-5,7-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene
PubChem CID170257040
Molecular FormulaC16H12N2S
Molecular Weight264.35 g/mol
Exact Mass264.07
IUPAC Name(3E,9E)-11-methylidene-12-thia-5,7-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene
SMILESC=C1/C=c2/cncn/c2=C/CC2=C(C=C=CC=C2)S1
InChIInChI=1S/C16H12N2S/c1-12-9-14-10-17-11-18-15(14)8-7-13-5-3-2-4-6-16(13)19-12/h2-3,5-6,8-11H,1,7H2/b14-9-,15-8+
InChIKeyIUFJOKWJESWZTB-GFFSLUEMSA-N
XLogP2.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3E,9E)-11-methylidene-12-thia-5,7-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,9E)-11-methylidene-12-thia-5,7-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene?
The IUPAC name of (3E,9E)-11-methylidene-12-thia-5,7-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene (CID 170257040) is (3E,9E)-11-methylidene-12-thia-5,7-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene.
What is the SMILES notation for (3E,9E)-11-methylidene-12-thia-5,7-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene?
The canonical SMILES for (3E,9E)-11-methylidene-12-thia-5,7-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene is C=C1/C=c2/cncn/c2=C/CC2=C(C=C=CC=C2)S1.
What is the InChIKey of (3E,9E)-11-methylidene-12-thia-5,7-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene?
The InChIKey is IUFJOKWJESWZTB-GFFSLUEMSA-N. The full InChI is InChI=1S/C16H12N2S/c1-12-9-14-10-17-11-18-15(14)8-7-13-5-3-2-4-6-16(13)19-12/h2-3,5-6,8-11H,1,7H2/b14-9-,15-8+.
What are the key properties of (3E,9E)-11-methylidene-12-thia-5,7-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene?
(3E,9E)-11-methylidene-12-thia-5,7-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene has a molecular weight of 264.35 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,9E)-11-methylidene-12-thia-5,7-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene is sourced from PubChem (CID 170257040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).