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

C19H19N5S — CID 46902409

IUPACN-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide
SMILESS=C(NCCc1ccccc1)N1Cc2ccccc2-n2nncc2C1
InChIInChI=1S/C19H19N5S/c25-19(20-11-10-15-6-2-1-3-7-15)23-13-16-8-4-5-9-18(16)24-17(14-23)12-21-22-24/h1-9,12H,10-11,13-14H2,(H,20,25)
InChIKeyAHBDXJVKKSNUMN-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.70
Rot. Bonds3

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

N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide (PubChem CID 46902409) has the molecular formula C19H19N5S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide
PubChem CID46902409
Molecular FormulaC19H19N5S
Molecular Weight349.46 g/mol
Exact Mass349.14
IUPAC NameN-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide
SMILESS=C(NCCc1ccccc1)N1Cc2ccccc2-n2nncc2C1
InChIInChI=1S/C19H19N5S/c25-19(20-11-10-15-6-2-1-3-7-15)23-13-16-8-4-5-9-18(16)24-17(14-23)12-21-22-24/h1-9,12H,10-11,13-14H2,(H,20,25)
InChIKeyAHBDXJVKKSNUMN-UHFFFAOYSA-N
XLogP2.70
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.70
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 N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide?
The IUPAC name of N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide (CID 46902409) is N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide.
What is the SMILES notation for N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide?
The canonical SMILES for N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide is S=C(NCCc1ccccc1)N1Cc2ccccc2-n2nncc2C1.
What is the InChIKey of N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide?
The InChIKey is AHBDXJVKKSNUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5S/c25-19(20-11-10-15-6-2-1-3-7-15)23-13-16-8-4-5-9-18(16)24-17(14-23)12-21-22-24/h1-9,12H,10-11,13-14H2,(H,20,25).
What are the key properties of N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide?
N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide has a molecular weight of 349.46 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide is sourced from PubChem (CID 46902409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).