N-tert-butyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide

C15H19N5S — CID 46902407

IUPACN-tert-butyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide
SMILESCC(C)(C)NC(=S)N1Cc2ccccc2-n2nncc2C1
InChIInChI=1S/C15H19N5S/c1-15(2,3)17-14(21)19-9-11-6-4-5-7-13(11)20-12(10-19)8-16-18-20/h4-8H,9-10H2,1-3H3,(H,17,21)
InChIKeyBBWWVEKXZJSGIT-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.26
Rot. Bonds

About N-tert-butyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide

N-tert-butyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide (PubChem CID 46902407) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is N-tert-butyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide.

Molecular Properties

Compound NameN-tert-butyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide
PubChem CID46902407
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC NameN-tert-butyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide
SMILESCC(C)(C)NC(=S)N1Cc2ccccc2-n2nncc2C1
InChIInChI=1S/C15H19N5S/c1-15(2,3)17-14(21)19-9-11-6-4-5-7-13(11)20-12(10-19)8-16-18-20/h4-8H,9-10H2,1-3H3,(H,17,21)
InChIKeyBBWWVEKXZJSGIT-UHFFFAOYSA-N
XLogP2.26
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-tert-butyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide?
The IUPAC name of N-tert-butyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide (CID 46902407) is N-tert-butyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide.
What is the SMILES notation for N-tert-butyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide?
The canonical SMILES for N-tert-butyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide is CC(C)(C)NC(=S)N1Cc2ccccc2-n2nncc2C1.
What is the InChIKey of N-tert-butyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide?
The InChIKey is BBWWVEKXZJSGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-15(2,3)17-14(21)19-9-11-6-4-5-7-13(11)20-12(10-19)8-16-18-20/h4-8H,9-10H2,1-3H3,(H,17,21).
What are the key properties of N-tert-butyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide?
N-tert-butyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide has a molecular weight of 301.42 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide is sourced from PubChem (CID 46902407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).