2-thia-6,13-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C12H8N2S — CID 121007987

IUPAC2-thia-6,13-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESC1=Cc2cnccc2Sc2ccncc21
InChIInChI=1S/C12H8N2S/c1-2-10-8-14-6-4-12(10)15-11-3-5-13-7-9(1)11/h1-8H
InChIKeyBTGUIXNCSHPCDO-UHFFFAOYSA-N
MW212.28 g/mol
LogP3.11
Rot. Bonds

About 2-thia-6,13-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

2-thia-6,13-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 121007987) has the molecular formula C12H8N2S and a molecular weight of 212.28 g/mol. Its IUPAC name is 2-thia-6,13-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

Compound Name2-thia-6,13-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID121007987
Molecular FormulaC12H8N2S
Molecular Weight212.28 g/mol
Exact Mass212.04
IUPAC Name2-thia-6,13-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESC1=Cc2cnccc2Sc2ccncc21
InChIInChI=1S/C12H8N2S/c1-2-10-8-14-6-4-12(10)15-11-3-5-13-7-9(1)11/h1-8H
InChIKeyBTGUIXNCSHPCDO-UHFFFAOYSA-N
XLogP3.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,9-dithia-5,13-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 11506792
thiepino[4,5-c]pyridine
CID 21315519
pyrido[4,3-c][1,2,6]oxathiazine
CID 59512466
1H-pyrido[4,3-c]thiazine
CID 45079588
oxathiino[3,4-c]pyridine
CID 59512235
9-ethyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 16742382
8-methyl-7,8λ4-dithia-3,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraene
CID 57105767
3,8-phenanthroline
CID 13064691
5-methylpyrido[3,4-b][1,4]benzothiazine
CID 23521305
[1,2]dioxino[4,3-c]pyridine
CID 57348888
6-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,10,12,14-heptaene
CID 167682943
7H-pyrido[3,4-c]azepine
CID 166864655

Frequently Asked Questions

What is the IUPAC name of 2-thia-6,13-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The IUPAC name of 2-thia-6,13-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 121007987) is 2-thia-6,13-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.
What is the SMILES notation for 2-thia-6,13-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The canonical SMILES for 2-thia-6,13-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is C1=Cc2cnccc2Sc2ccncc21.
What is the InChIKey of 2-thia-6,13-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is BTGUIXNCSHPCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2S/c1-2-10-8-14-6-4-12(10)15-11-3-5-13-7-9(1)11/h1-8H.
What are the key properties of 2-thia-6,13-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
2-thia-6,13-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 212.28 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thia-6,13-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 121007987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).