4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C9H12N2OS — CID 2060878

IUPAC4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESNNC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C9H12N2OS/c10-11-9(12)8-5-6-3-1-2-4-7(6)13-8/h5H,1-4,10H2,(H,11,12)
InChIKeySDFUELDJXIFNSG-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.23
Rot. Bonds1

About 4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 2060878) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID2060878
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESNNC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C9H12N2OS/c10-11-9(12)8-5-6-3-1-2-4-7(6)13-8/h5H,1-4,10H2,(H,11,12)
InChIKeySDFUELDJXIFNSG-UHFFFAOYSA-N
XLogP1.23
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 2060878) is 4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is NNC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is SDFUELDJXIFNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c10-11-9(12)8-5-6-3-1-2-4-7(6)13-8/h5H,1-4,10H2,(H,11,12).
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 196.28 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 2060878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).