2,3,3a,4-tetrahydro-1-benzothiophene-3-carbohydrazide

C9H12N2OS — CID 168665452

IUPAC2,3,3a,4-tetrahydro-1-benzothiophene-3-carbohydrazide
SMILESNNC(=O)C1CSC2=CC=CCC21
InChIInChI=1S/C9H12N2OS/c10-11-9(12)7-5-13-8-4-2-1-3-6(7)8/h1-2,4,6-7H,3,5,10H2,(H,11,12)
InChIKeySFXDPKUZSWQCQH-UHFFFAOYSA-N
MW196.28 g/mol
LogP0.80
Rot. Bonds1

About 2,3,3a,4-tetrahydro-1-benzothiophene-3-carbohydrazide

2,3,3a,4-tetrahydro-1-benzothiophene-3-carbohydrazide (PubChem CID 168665452) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydro-1-benzothiophene-3-carbohydrazide.

Molecular Properties

Compound Name2,3,3a,4-tetrahydro-1-benzothiophene-3-carbohydrazide
PubChem CID168665452
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Name2,3,3a,4-tetrahydro-1-benzothiophene-3-carbohydrazide
SMILESNNC(=O)C1CSC2=CC=CCC21
InChIInChI=1S/C9H12N2OS/c10-11-9(12)7-5-13-8-4-2-1-3-6(7)8/h1-2,4,6-7H,3,5,10H2,(H,11,12)
InChIKeySFXDPKUZSWQCQH-UHFFFAOYSA-N
XLogP0.80
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 ≤ 50.80
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 2,3,3a,4-tetrahydro-1-benzothiophene-3-carbohydrazide?
The IUPAC name of 2,3,3a,4-tetrahydro-1-benzothiophene-3-carbohydrazide (CID 168665452) is 2,3,3a,4-tetrahydro-1-benzothiophene-3-carbohydrazide.
What is the SMILES notation for 2,3,3a,4-tetrahydro-1-benzothiophene-3-carbohydrazide?
The canonical SMILES for 2,3,3a,4-tetrahydro-1-benzothiophene-3-carbohydrazide is NNC(=O)C1CSC2=CC=CCC21.
What is the InChIKey of 2,3,3a,4-tetrahydro-1-benzothiophene-3-carbohydrazide?
The InChIKey is SFXDPKUZSWQCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c10-11-9(12)7-5-13-8-4-2-1-3-6(7)8/h1-2,4,6-7H,3,5,10H2,(H,11,12).
What are the key properties of 2,3,3a,4-tetrahydro-1-benzothiophene-3-carbohydrazide?
2,3,3a,4-tetrahydro-1-benzothiophene-3-carbohydrazide has a molecular weight of 196.28 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydro-1-benzothiophene-3-carbohydrazide is sourced from PubChem (CID 168665452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).