12-(3,5-dimethylphenyl)-5,7-dithia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene

C16H12N2S2 — CID 167260861

IUPAC12-(3,5-dimethylphenyl)-5,7-dithia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene
SMILESCc1cc(C)cc(-c2ncnc3sc4sccc4c23)c1
InChIInChI=1S/C16H12N2S2/c1-9-5-10(2)7-11(6-9)14-13-12-3-4-19-16(12)20-15(13)18-8-17-14/h3-8H,1-2H3
InChIKeyIPGHLVLJADRGOI-UHFFFAOYSA-N
MW296.42 g/mol
LogP5.19
Rot. Bonds1

About 12-(3,5-dimethylphenyl)-5,7-dithia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene

12-(3,5-dimethylphenyl)-5,7-dithia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene (PubChem CID 167260861) has the molecular formula C16H12N2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 12-(3,5-dimethylphenyl)-5,7-dithia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene.

Molecular Properties

Compound Name12-(3,5-dimethylphenyl)-5,7-dithia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene
PubChem CID167260861
Molecular FormulaC16H12N2S2
Molecular Weight296.42 g/mol
Exact Mass296.04
IUPAC Name12-(3,5-dimethylphenyl)-5,7-dithia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene
SMILESCc1cc(C)cc(-c2ncnc3sc4sccc4c23)c1
InChIInChI=1S/C16H12N2S2/c1-9-5-10(2)7-11(6-9)14-13-12-3-4-19-16(12)20-15(13)18-8-17-14/h3-8H,1-2H3
InChIKeyIPGHLVLJADRGOI-UHFFFAOYSA-N
XLogP5.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-dimethylphenyl)thieno[3,2-c]pyridine
CID 167260692
5,7-dithia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene
CID 173272937
4-(3,5-dimethylphenyl)-7-propan-2-ylthieno[3,2-d]pyrimidine
CID 122685015
12-(3,5-dimethylphenyl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 168816732
4-(3,4-difluorophenyl)thieno[2,3-d]pyrimidine
CID 58661209
4-(3,5-dimethylphenyl)-8,10-dimethylpyrido[4,3-h]quinazoline
CID 162692975
5-methyl-16-naphthalen-2-yl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene
CID 168816743
4-(3,5-dimethylphenyl)-7-propan-2-ylquinazoline
CID 138464518
1,3-bis(3,5-dimethylphenyl)thieno[3,4-f][2,9]phenanthroline
CID 118118636
4-(3,5-dimethylphenyl)-7-fluoro-1-methylbenzo[f]isoquinoline
CID 154589488
5-(2-deuteriopropan-2-yl)-1-(3,5-dimethylphenyl)naphtho[1,2-h]quinazoline
CID 162692728
2-(3,5-dimethylphenyl)-5-(trideuteriomethyl)pyridine
CID 164805039

Frequently Asked Questions

What is the IUPAC name of 12-(3,5-dimethylphenyl)-5,7-dithia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene?
The IUPAC name of 12-(3,5-dimethylphenyl)-5,7-dithia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene (CID 167260861) is 12-(3,5-dimethylphenyl)-5,7-dithia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene.
What is the SMILES notation for 12-(3,5-dimethylphenyl)-5,7-dithia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene?
The canonical SMILES for 12-(3,5-dimethylphenyl)-5,7-dithia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene is Cc1cc(C)cc(-c2ncnc3sc4sccc4c23)c1.
What is the InChIKey of 12-(3,5-dimethylphenyl)-5,7-dithia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene?
The InChIKey is IPGHLVLJADRGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S2/c1-9-5-10(2)7-11(6-9)14-13-12-3-4-19-16(12)20-15(13)18-8-17-14/h3-8H,1-2H3.
What are the key properties of 12-(3,5-dimethylphenyl)-5,7-dithia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene?
12-(3,5-dimethylphenyl)-5,7-dithia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene has a molecular weight of 296.42 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,5-dimethylphenyl)-5,7-dithia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene is sourced from PubChem (CID 167260861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).