9-bromo-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide

C19H18BrN5S — CID 51360872

IUPAC9-bromo-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide
SMILESS=C(NCCc1ccccc1)N1Cc2ccc(Br)cc2-n2nncc2C1
InChIInChI=1S/C19H18BrN5S/c20-16-7-6-15-12-24(13-17-11-22-23-25(17)18(15)10-16)19(26)21-9-8-14-4-2-1-3-5-14/h1-7,10-11H,8-9,12-13H2,(H,21,26)
InChIKeyMEGBVEMRZRRDRV-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.46
Rot. Bonds3

About 9-bromo-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide

9-bromo-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide (PubChem CID 51360872) has the molecular formula C19H18BrN5S and a molecular weight of 428.36 g/mol. Its IUPAC name is 9-bromo-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide.

Molecular Properties

Compound Name9-bromo-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide
PubChem CID51360872
Molecular FormulaC19H18BrN5S
Molecular Weight428.36 g/mol
Exact Mass427.05
IUPAC Name9-bromo-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide
SMILESS=C(NCCc1ccccc1)N1Cc2ccc(Br)cc2-n2nncc2C1
InChIInChI=1S/C19H18BrN5S/c20-16-7-6-15-12-24(13-17-11-22-23-25(17)18(15)10-16)19(26)21-9-8-14-4-2-1-3-5-14/h1-7,10-11H,8-9,12-13H2,(H,21,26)
InChIKeyMEGBVEMRZRRDRV-UHFFFAOYSA-N
XLogP3.46
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide?
The IUPAC name of 9-bromo-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide (CID 51360872) is 9-bromo-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide.
What is the SMILES notation for 9-bromo-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide?
The canonical SMILES for 9-bromo-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide is S=C(NCCc1ccccc1)N1Cc2ccc(Br)cc2-n2nncc2C1.
What is the InChIKey of 9-bromo-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide?
The InChIKey is MEGBVEMRZRRDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5S/c20-16-7-6-15-12-24(13-17-11-22-23-25(17)18(15)10-16)19(26)21-9-8-14-4-2-1-3-5-14/h1-7,10-11H,8-9,12-13H2,(H,21,26).
What are the key properties of 9-bromo-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide?
9-bromo-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide has a molecular weight of 428.36 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide is sourced from PubChem (CID 51360872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).