N'-tert-butyl-1-benzothiophene-6-carbohydrazide

C13H16N2OS — CID 76849143

IUPACN'-tert-butyl-1-benzothiophene-6-carbohydrazide
SMILESCC(C)(C)NNC(=O)c1ccc2ccsc2c1
InChIInChI=1S/C13H16N2OS/c1-13(2,3)15-14-12(16)10-5-4-9-6-7-17-11(9)8-10/h4-8,15H,1-3H3,(H,14,16)
InChIKeyOGIXUISFHIYYCE-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.93
Rot. Bonds2

About N'-tert-butyl-1-benzothiophene-6-carbohydrazide

N'-tert-butyl-1-benzothiophene-6-carbohydrazide (PubChem CID 76849143) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N'-tert-butyl-1-benzothiophene-6-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-1-benzothiophene-6-carbohydrazide
PubChem CID76849143
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN'-tert-butyl-1-benzothiophene-6-carbohydrazide
SMILESCC(C)(C)NNC(=O)c1ccc2ccsc2c1
InChIInChI=1S/C13H16N2OS/c1-13(2,3)15-14-12(16)10-5-4-9-6-7-17-11(9)8-10/h4-8,15H,1-3H3,(H,14,16)
InChIKeyOGIXUISFHIYYCE-UHFFFAOYSA-N
XLogP2.93
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-tert-butyl-1-benzothiophene-6-carbohydrazide 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-1-benzothiophene-6-carbohydrazide?
The IUPAC name of N'-tert-butyl-1-benzothiophene-6-carbohydrazide (CID 76849143) is N'-tert-butyl-1-benzothiophene-6-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-1-benzothiophene-6-carbohydrazide?
The canonical SMILES for N'-tert-butyl-1-benzothiophene-6-carbohydrazide is CC(C)(C)NNC(=O)c1ccc2ccsc2c1.
What is the InChIKey of N'-tert-butyl-1-benzothiophene-6-carbohydrazide?
The InChIKey is OGIXUISFHIYYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-13(2,3)15-14-12(16)10-5-4-9-6-7-17-11(9)8-10/h4-8,15H,1-3H3,(H,14,16).
What are the key properties of N'-tert-butyl-1-benzothiophene-6-carbohydrazide?
N'-tert-butyl-1-benzothiophene-6-carbohydrazide has a molecular weight of 248.35 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-1-benzothiophene-6-carbohydrazide is sourced from PubChem (CID 76849143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).