4-bromo-11-(2-phenylethyl)-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene

C15H15BrN4S — CID 60792931

IUPAC4-bromo-11-(2-phenylethyl)-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene
SMILESBrc1nn2c3c(nc2s1)CCN(CCc1ccccc1)C3
InChIInChI=1S/C15H15BrN4S/c16-14-18-20-13-10-19(8-6-11-4-2-1-3-5-11)9-7-12(13)17-15(20)21-14/h1-5H,6-10H2
InChIKeyJQTPEAAZOQRNMB-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.15
Rot. Bonds3

About 4-bromo-11-(2-phenylethyl)-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene

4-bromo-11-(2-phenylethyl)-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene (PubChem CID 60792931) has the molecular formula C15H15BrN4S and a molecular weight of 363.28 g/mol. Its IUPAC name is 4-bromo-11-(2-phenylethyl)-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene.

Molecular Properties

Compound Name4-bromo-11-(2-phenylethyl)-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene
PubChem CID60792931
Molecular FormulaC15H15BrN4S
Molecular Weight363.28 g/mol
Exact Mass362.02
IUPAC Name4-bromo-11-(2-phenylethyl)-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene
SMILESBrc1nn2c3c(nc2s1)CCN(CCc1ccccc1)C3
InChIInChI=1S/C15H15BrN4S/c16-14-18-20-13-10-19(8-6-11-4-2-1-3-5-11)9-7-12(13)17-15(20)21-14/h1-5H,6-10H2
InChIKeyJQTPEAAZOQRNMB-UHFFFAOYSA-N
XLogP3.15
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-bromo-11-(2-phenylethyl)-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene with MolForge

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Related Compounds

5-(2-phenylethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbaldehyde
CID 62929843
7-(2-phenylethyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-3-amine
CID 54919088
N-[[5-(2-phenylethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]methyl]ethanamine
CID 62545152
8-(2-phenylethyl)-7,9-dihydro-6H-pyrido[4,3-b][1,5]naphthyridine
CID 24731687
3-methyl-7-(2-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine
CID 24731725
6-fluoro-5-methyl-1-(2-phenylethyl)-2,3,4,7-tetrahydroazepine
CID 143252914
4-methylidene-1-(2-phenylethyl)piperidine
CID 58902713
2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137316890
1-(4-phenylbutyl)piperidin-3-one
CID 114333663
5-(3-phenylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 52551128
1-[2-amino-6-(2-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone
CID 65354678
6-(2-phenylethyl)-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137309732

Frequently Asked Questions

What is the IUPAC name of 4-bromo-11-(2-phenylethyl)-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene?
The IUPAC name of 4-bromo-11-(2-phenylethyl)-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene (CID 60792931) is 4-bromo-11-(2-phenylethyl)-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene.
What is the SMILES notation for 4-bromo-11-(2-phenylethyl)-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene?
The canonical SMILES for 4-bromo-11-(2-phenylethyl)-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene is Brc1nn2c3c(nc2s1)CCN(CCc1ccccc1)C3.
What is the InChIKey of 4-bromo-11-(2-phenylethyl)-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene?
The InChIKey is JQTPEAAZOQRNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4S/c16-14-18-20-13-10-19(8-6-11-4-2-1-3-5-11)9-7-12(13)17-15(20)21-14/h1-5H,6-10H2.
What are the key properties of 4-bromo-11-(2-phenylethyl)-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene?
4-bromo-11-(2-phenylethyl)-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene has a molecular weight of 363.28 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-11-(2-phenylethyl)-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene is sourced from PubChem (CID 60792931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).