(3E)-11-methylidene-12-thia-5,7,10,14-tetrazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene

C14H10N4S — CID 174134520

IUPAC(3E)-11-methylidene-12-thia-5,7,10,14-tetrazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene
SMILESC=C1N=c2cncn/c2=C/CC2=C(N=C=CC=C2)S1
InChIInChI=1S/C14H10N4S/c1-10-18-13-8-15-9-17-12(13)6-5-11-4-2-3-7-16-14(11)19-10/h2-4,6,8-9H,1,5H2/b12-6+,18-13?
InChIKeyAPETXQUNMOEJCI-KGTPXWTESA-N
MW266.33 g/mol
LogP1.49
Rot. Bonds

About (3E)-11-methylidene-12-thia-5,7,10,14-tetrazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene

(3E)-11-methylidene-12-thia-5,7,10,14-tetrazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene (PubChem CID 174134520) has the molecular formula C14H10N4S and a molecular weight of 266.33 g/mol. Its IUPAC name is (3E)-11-methylidene-12-thia-5,7,10,14-tetrazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene.

Molecular Properties

Compound Name(3E)-11-methylidene-12-thia-5,7,10,14-tetrazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene
PubChem CID174134520
Molecular FormulaC14H10N4S
Molecular Weight266.33 g/mol
Exact Mass266.06
IUPAC Name(3E)-11-methylidene-12-thia-5,7,10,14-tetrazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene
SMILESC=C1N=c2cncn/c2=C/CC2=C(N=C=CC=C2)S1
InChIInChI=1S/C14H10N4S/c1-10-18-13-8-15-9-17-12(13)6-5-11-4-2-3-7-16-14(11)19-10/h2-4,6,8-9H,1,5H2/b12-6+,18-13?
InChIKeyAPETXQUNMOEJCI-KGTPXWTESA-N
XLogP1.49
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3E)-11-methylidene-12-thia-5,7,10,14-tetrazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene with MolForge

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Related Compounds

(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
(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
(3Z)-11-methylidene-12-thia-6,10-diazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene
CID 174134452
2,8,10-triazabicyclo[5.4.0]undeca-1(11),2,3,5,7,9-hexaene
CID 134572837
8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 155155977
6-tert-butylfuro[3,2-d]pyrimidine
CID 90328647
1-(4-ethenylpyrimidin-5-yl)ethanethiol
CID 163904160
7-methylidene-8H-pyrido[4,3-d]pyrimidin-5-amine
CID 58429769
imidazo[4,5-g]quinazolin-2-one
CID 154216709
8,9-dihydro-7H-purino[8,9-b][1,3]thiazin-8-ol
CID 165349518
7-phenylpyrano[2,3-d]pyrimidin-5-one
CID 123727420
morpholine;thieno[3,2-d]pyrimidine
CID 68760421

Frequently Asked Questions

What is the IUPAC name of (3E)-11-methylidene-12-thia-5,7,10,14-tetrazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene?
The IUPAC name of (3E)-11-methylidene-12-thia-5,7,10,14-tetrazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene (CID 174134520) is (3E)-11-methylidene-12-thia-5,7,10,14-tetrazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene.
What is the SMILES notation for (3E)-11-methylidene-12-thia-5,7,10,14-tetrazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene?
The canonical SMILES for (3E)-11-methylidene-12-thia-5,7,10,14-tetrazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene is C=C1N=c2cncn/c2=C/CC2=C(N=C=CC=C2)S1.
What is the InChIKey of (3E)-11-methylidene-12-thia-5,7,10,14-tetrazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene?
The InChIKey is APETXQUNMOEJCI-KGTPXWTESA-N. The full InChI is InChI=1S/C14H10N4S/c1-10-18-13-8-15-9-17-12(13)6-5-11-4-2-3-7-16-14(11)19-10/h2-4,6,8-9H,1,5H2/b12-6+,18-13?.
What are the key properties of (3E)-11-methylidene-12-thia-5,7,10,14-tetrazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene?
(3E)-11-methylidene-12-thia-5,7,10,14-tetrazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene has a molecular weight of 266.33 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-11-methylidene-12-thia-5,7,10,14-tetrazatricyclo[11.5.0.04,9]octadeca-1(13),3,5,7,9,14,15,17-octaene is sourced from PubChem (CID 174134520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).