2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C17H16N2S — CID 13478400

IUPAC2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESc1ccc(CSc2nc3cccc4c3n2CCC4)cc1
InChIInChI=1S/C17H16N2S/c1-2-6-13(7-3-1)12-20-17-18-15-10-4-8-14-9-5-11-19(17)16(14)15/h1-4,6-8,10H,5,9,11-12H2
InChIKeyFWDZLTWHEUNPKW-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.27
Rot. Bonds3

About 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 13478400) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID13478400
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESc1ccc(CSc2nc3cccc4c3n2CCC4)cc1
InChIInChI=1S/C17H16N2S/c1-2-6-13(7-3-1)12-20-17-18-15-10-4-8-14-9-5-11-19(17)16(14)15/h1-4,6-8,10H,5,9,11-12H2
InChIKeyFWDZLTWHEUNPKW-UHFFFAOYSA-N
XLogP4.27
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-ylmethanol
CID 46707887
2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)acetaldehyde
CID 144505025
2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 19419834
8-benzylsulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 16526429
2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-thione
CID 157123726
2-piperidin-4-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride
CID 172829454
2-benzyl-3-(trifluoromethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene
CID 71715041
4-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-2-ethylpiperazine-1-carboxylate
CID 18981941
2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-3-amine
CID 45078016
10,12-bis(benzylsulfanyl)-10-sulfanylidene-2,7,9,11-tetraza-10λ5-phosphatricyclo[6.4.0.02,6]dodeca-1(8),6,11-triene
CID 5175992
2-(2-benzylsulfanylbenzimidazol-1-yl)ethanol
CID 675063
1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ylmethanol
CID 117275521

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 13478400) is 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is c1ccc(CSc2nc3cccc4c3n2CCC4)cc1.
What is the InChIKey of 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is FWDZLTWHEUNPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-2-6-13(7-3-1)12-20-17-18-15-10-4-8-14-9-5-11-19(17)16(14)15/h1-4,6-8,10H,5,9,11-12H2.
What are the key properties of 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 280.40 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 13478400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).