5-[(2-bromophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

C18H16BrN3S — CID 5120479

IUPAC5-[(2-bromophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1ccccc1Br)C1CCN2CC1
InChIInChI=1S/C18H16BrN3S/c19-15-4-2-1-3-13(15)11-23-18-14(10-20)9-16-17(21-18)12-5-7-22(16)8-6-12/h1-4,9,12H,5-8,11H2
InChIKeyWYRYAWATQQKVLX-UHFFFAOYSA-N
MW386.32 g/mol
LogP4.71
Rot. Bonds3

About 5-[(2-bromophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

5-[(2-bromophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (PubChem CID 5120479) has the molecular formula C18H16BrN3S and a molecular weight of 386.32 g/mol. Its IUPAC name is 5-[(2-bromophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.

Molecular Properties

Compound Name5-[(2-bromophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
PubChem CID5120479
Molecular FormulaC18H16BrN3S
Molecular Weight386.32 g/mol
Exact Mass385.02
IUPAC Name5-[(2-bromophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1ccccc1Br)C1CCN2CC1
InChIInChI=1S/C18H16BrN3S/c19-15-4-2-1-3-13(15)11-23-18-14(10-20)9-16-17(21-18)12-5-7-22(16)8-6-12/h1-4,9,12H,5-8,11H2
InChIKeyWYRYAWATQQKVLX-UHFFFAOYSA-N
XLogP4.71
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-Bromobenzyl)sulfanyl]-6-methyl-5,6,7,8-tetrahydro[1,6]naphthyridine-3-carbonitrile
CID 1002310
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(3-cyanophenyl)acetamide
CID 5299230
2-[(3-Bromobenzyl)sulfanyl]-6-methyl-5,6,7,8-tetrahydro[1,6]naphthyridine-3-carbonitrile
CID 1005171
6-[(2-fluorobenzyl)sulfanyl]-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile
CID 5299547
6-[(4-nitrobenzyl)sulfanyl]-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile
CID 1301930
5-[(4-Fluorophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 171985979
5-[(4-Tert-butylphenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 11837655
5-(Ethylsulfanyl)-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-trien-4-YL cyanide
CID 3399877
6-(butylsulfanyl)-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile
CID 5296177
5-Methylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 20415956
(4R)-4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile
CID 667766
(4S)-4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile
CID 667767

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The IUPAC name of 5-[(2-bromophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (CID 5120479) is 5-[(2-bromophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.
What is the SMILES notation for 5-[(2-bromophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The canonical SMILES for 5-[(2-bromophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is N#Cc1cc2c(nc1SCc1ccccc1Br)C1CCN2CC1.
What is the InChIKey of 5-[(2-bromophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The InChIKey is WYRYAWATQQKVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3S/c19-15-4-2-1-3-13(15)11-23-18-14(10-20)9-16-17(21-18)12-5-7-22(16)8-6-12/h1-4,9,12H,5-8,11H2.
What are the key properties of 5-[(2-bromophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
5-[(2-bromophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile has a molecular weight of 386.32 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is sourced from PubChem (CID 5120479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).