7-Thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraen-12-amine

C9H9N3S — CID 405801

IUPAC7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESC1CC2=C(C1)SC3=NC=NC(=C23)N
InChIInChI=1S/C9H9N3S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h4H,1-3H2,(H2,10,11,12)
InChIKeyVHROFEHOOFIVDR-UHFFFAOYSA-N
MW191.26 g/mol
LogP1.90
Rot. Bonds

About 7-Thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraen-12-amine

7-Thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 405801) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound Name7-Thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID405801
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESC1CC2=C(C1)SC3=NC=NC(=C23)N
InChIInChI=1S/C9H9N3S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h4H,1-3H2,(H2,10,11,12)
InChIKeyVHROFEHOOFIVDR-UHFFFAOYSA-N
XLogP1.90
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity211

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-Thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

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Related Compounds

4-Hydrazino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 731275
5,6-Dimethylthieno(2,3-d)pyrimidin-4-amine
CID 290232
5,6,7,8-Tetrahydrobenzo(4,5)thieno(2,3-d)pyrimidin-4-amine
CID 258149
12-Chloro-7-thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraene
CID 789817
4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine
CID 57519811
(2,3-Dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]inden-4-yl)-hydrazine
CID 722717
5,6-Dimethyl-4-(methylsulfanyl)thieno[2,3-D]pyrimidine
CID 865968
4-Chloro-5,6-dimethylthieno(2,3-d)pyrimidine
CID 290212
3-Chloro-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraene
CID 699515
7-Methyl-10-thia-8,13,15-triazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1,6,8,11(16),12,14-hexaen-12-amine
CID 25190902
16-Methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.0^{2,7}.0^{11,15}]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-6-amine
CID 25190903
N-cyclohexyl-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
CID 3426162

Frequently Asked Questions

What is the IUPAC name of 7-Thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of 7-Thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 405801) is 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for 7-Thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for 7-Thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraen-12-amine is C1CC2=C(C1)SC3=NC=NC(=C23)N.
What is the InChIKey of 7-Thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is VHROFEHOOFIVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h4H,1-3H2,(H2,10,11,12).
What are the key properties of 7-Thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraen-12-amine?
7-Thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 191.26 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-Thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 405801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).