8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C8H4N4S — CID 164813329

IUPAC8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESc1cc2sc3ncncc3c2nn1
InChIInChI=1S/C8H4N4S/c1-2-11-12-7-5-3-9-4-10-8(5)13-6(1)7/h1-4H
InChIKeyNTRDWDVVKZZRDK-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.63
Rot. Bonds

About 8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 164813329) has the molecular formula C8H4N4S and a molecular weight of 188.22 g/mol. Its IUPAC name is 8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID164813329
Molecular FormulaC8H4N4S
Molecular Weight188.22 g/mol
Exact Mass188.02
IUPAC Name8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESc1cc2sc3ncncc3c2nn1
InChIInChI=1S/C8H4N4S/c1-2-11-12-7-5-3-9-4-10-8(5)13-6(1)7/h1-4H
InChIKeyNTRDWDVVKZZRDK-UHFFFAOYSA-N
XLogP1.63
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

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Related Compounds

[1]benzothiolo[2,3-d]pyrimidine
CID 23330410
8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
CID 154098735
5,7-dithia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene
CID 173272937
8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 12534759
[1]benzothiolo[2,3-b]pyridine;methane;8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tris(8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 158641020
8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-amine
CID 141142196
[1]benzofuro[2,3-b]pyrazine;[1]benzofuro[2,3-c]pyridazine;[1]benzofuro[3,2-c]pyridazine;[1]benzofuro[2,3-d]pyridazine;[1]benzofuro[2,3-d]pyrimidine;[1]benzofuro[3,2-d]pyrimidine;[1]benzothiolo[2,3-b]pyrazine;[1]benzothiolo[2,3-c]pyridazine;[1]benzothiolo[3,2-c]pyridazine;[1]benzothiolo[2,3-d]pyridazine;[1]benzothiolo[2,3-d]pyrimidine;[1]benzothiolo[3,2-d]pyrimidine;8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-thia-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 165051401
8-thia-4,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
CID 118104805
10-thia-3,5,8,13-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11(16),12,14-heptaene
CID 144848494
5-methylpyrido[2,3-d]pyrimidine
CID 58077929
pyrido[4,3-h]quinazoline
CID 118895264
7,8-diiodopyrido[4,3-c]pyridazine
CID 174195987

Frequently Asked Questions

What is the IUPAC name of 8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 164813329) is 8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is c1cc2sc3ncncc3c2nn1.
What is the InChIKey of 8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is NTRDWDVVKZZRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N4S/c1-2-11-12-7-5-3-9-4-10-8(5)13-6(1)7/h1-4H.
What are the key properties of 8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 188.22 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 164813329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).