7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene

C17H19NS — CID 162296303

IUPAC7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
SMILESCc1ccccc1N1C2CC(C)(c3ccsc32)C1C
InChIInChI=1S/C17H19NS/c1-11-6-4-5-7-14(11)18-12(2)17(3)10-15(18)16-13(17)8-9-19-16/h4-9,12,15H,10H2,1-3H3
InChIKeyUMBVHHXSFBBYPD-UHFFFAOYSA-N
MW269.41 g/mol
LogP4.67
Rot. Bonds1

About 7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene

7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene (PubChem CID 162296303) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is 7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene.

Molecular Properties

Compound Name7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
PubChem CID162296303
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC Name7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
SMILESCc1ccccc1N1C2CC(C)(c3ccsc32)C1C
InChIInChI=1S/C17H19NS/c1-11-6-4-5-7-14(11)18-12(2)17(3)10-15(18)16-13(17)8-9-19-16/h4-9,12,15H,10H2,1-3H3
InChIKeyUMBVHHXSFBBYPD-UHFFFAOYSA-N
XLogP4.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene with MolForge

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Related Compounds

(8S)-7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 137454915
(2S,3R)-2,3-dimethyl-1-(2-methylphenyl)aziridine
CID 118155644
(3S)-3,4,4-trimethyl-1-(2-methylphenyl)-2,3-dihydroquinoline
CID 155394598
(2S,6R)-2,6-dimethyl-1-(2-methylphenyl)piperazine
CID 27311881
5-methyl-1-(2-methylphenyl)-4,5-dihydroimidazol-2-amine
CID 79505477
(9S)-9-methyl-8-(2-methylphenyl)-4-thia-8-azatetracyclo[5.2.2.21,7.02,6]trideca-2,5-diene
CID 137454769
4,5-dimethyl-3-(2-methylphenyl)-2H-1,3-thiazole;hydrochloride
CID 173073236
1-(2-bromo-1-methylcyclopropyl)-2-methylbenzene
CID 102395819
(2S,3R)-1,2,3-trimethyl-2-(2-methylphenyl)aziridine
CID 25150644
(5S)-5-methyl-1-(2-methylphenyl)-3,4-diphenyl-2-(trideuteriomethyl)imidazolidine
CID 162706060
[2-(2-methylphenyl)-2-azabicyclo[2.1.1]hexan-3-yl]methanamine
CID 105454737
2,2-dimethyl-1-(2-methylphenyl)piperidin-4-amine
CID 117020100

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The IUPAC name of 7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene (CID 162296303) is 7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene.
What is the SMILES notation for 7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The canonical SMILES for 7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene is Cc1ccccc1N1C2CC(C)(c3ccsc32)C1C.
What is the InChIKey of 7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The InChIKey is UMBVHHXSFBBYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS/c1-11-6-4-5-7-14(11)18-12(2)17(3)10-15(18)16-13(17)8-9-19-16/h4-9,12,15H,10H2,1-3H3.
What are the key properties of 7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene?
7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene has a molecular weight of 269.41 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene is sourced from PubChem (CID 162296303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).