(3Z,9E)-11-methylidene-12-thia-8,14-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene

C16H12N2S — CID 170257056

IUPAC(3Z,9E)-11-methylidene-12-thia-8,14-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene
SMILESC=C1/C=c2/nccc/c2=C/CC2=C(N=C=CC=C2)S1
InChIInChI=1S/C16H12N2S/c1-12-11-15-13(6-4-10-17-15)7-8-14-5-2-3-9-18-16(14)19-12/h2-7,10-11H,1,8H2/b13-7-,15-11+
InChIKeyWSPWMLXEBREBAN-BMLJDDBMSA-N
MW264.35 g/mol
LogP2.30
Rot. Bonds

About (3Z,9E)-11-methylidene-12-thia-8,14-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene

(3Z,9E)-11-methylidene-12-thia-8,14-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene (PubChem CID 170257056) has the molecular formula C16H12N2S and a molecular weight of 264.35 g/mol. Its IUPAC name is (3Z,9E)-11-methylidene-12-thia-8,14-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene.

Molecular Properties

Compound Name(3Z,9E)-11-methylidene-12-thia-8,14-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene
PubChem CID170257056
Molecular FormulaC16H12N2S
Molecular Weight264.35 g/mol
Exact Mass264.07
IUPAC Name(3Z,9E)-11-methylidene-12-thia-8,14-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene
SMILESC=C1/C=c2/nccc/c2=C/CC2=C(N=C=CC=C2)S1
InChIInChI=1S/C16H12N2S/c1-12-11-15-13(6-4-10-17-15)7-8-14-5-2-3-9-18-16(14)19-12/h2-7,10-11H,1,8H2/b13-7-,15-11+
InChIKeyWSPWMLXEBREBAN-BMLJDDBMSA-N
XLogP2.30
TPSA25.25 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 ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3Z,9E)-11-methylidene-12-thia-8,14-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,9E)-11-methylidene-12-thia-8,14-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene?
The IUPAC name of (3Z,9E)-11-methylidene-12-thia-8,14-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene (CID 170257056) is (3Z,9E)-11-methylidene-12-thia-8,14-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene.
What is the SMILES notation for (3Z,9E)-11-methylidene-12-thia-8,14-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene?
The canonical SMILES for (3Z,9E)-11-methylidene-12-thia-8,14-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene is C=C1/C=c2/nccc/c2=C/CC2=C(N=C=CC=C2)S1.
What is the InChIKey of (3Z,9E)-11-methylidene-12-thia-8,14-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene?
The InChIKey is WSPWMLXEBREBAN-BMLJDDBMSA-N. The full InChI is InChI=1S/C16H12N2S/c1-12-11-15-13(6-4-10-17-15)7-8-14-5-2-3-9-18-16(14)19-12/h2-7,10-11H,1,8H2/b13-7-,15-11+.
What are the key properties of (3Z,9E)-11-methylidene-12-thia-8,14-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene?
(3Z,9E)-11-methylidene-12-thia-8,14-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 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,9E)-11-methylidene-12-thia-8,14-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene is sourced from PubChem (CID 170257056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).