4,5,6,7-tetrahydro-2-benzothiophene-1-carboximidamide;hydrochloride

C9H13ClN2S — CID 172851160

IUPAC4,5,6,7-tetrahydro-2-benzothiophene-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1scc2c1CCCC2
InChIInChI=1S/C9H12N2S.ClH/c10-9(11)8-7-4-2-1-3-6(7)5-12-8;/h5H,1-4H2,(H3,10,11);1H
InChIKeyYBXCYCRIHCLEMS-UHFFFAOYSA-N
MW216.74 g/mol
LogP2.33
Rot. Bonds1

About 4,5,6,7-tetrahydro-2-benzothiophene-1-carboximidamide;hydrochloride

4,5,6,7-tetrahydro-2-benzothiophene-1-carboximidamide;hydrochloride (PubChem CID 172851160) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-2-benzothiophene-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-2-benzothiophene-1-carboximidamide;hydrochloride
PubChem CID172851160
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name4,5,6,7-tetrahydro-2-benzothiophene-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1scc2c1CCCC2
InChIInChI=1S/C9H12N2S.ClH/c10-9(11)8-7-4-2-1-3-6(7)5-12-8;/h5H,1-4H2,(H3,10,11);1H
InChIKeyYBXCYCRIHCLEMS-UHFFFAOYSA-N
XLogP2.33
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-2-benzothiophene-1-carboximidamide;hydrochloride?
The IUPAC name of 4,5,6,7-tetrahydro-2-benzothiophene-1-carboximidamide;hydrochloride (CID 172851160) is 4,5,6,7-tetrahydro-2-benzothiophene-1-carboximidamide;hydrochloride.
What is the SMILES notation for 4,5,6,7-tetrahydro-2-benzothiophene-1-carboximidamide;hydrochloride?
The canonical SMILES for 4,5,6,7-tetrahydro-2-benzothiophene-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1scc2c1CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-2-benzothiophene-1-carboximidamide;hydrochloride?
The InChIKey is YBXCYCRIHCLEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S.ClH/c10-9(11)8-7-4-2-1-3-6(7)5-12-8;/h5H,1-4H2,(H3,10,11);1H.
What are the key properties of 4,5,6,7-tetrahydro-2-benzothiophene-1-carboximidamide;hydrochloride?
4,5,6,7-tetrahydro-2-benzothiophene-1-carboximidamide;hydrochloride has a molecular weight of 216.74 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-2-benzothiophene-1-carboximidamide;hydrochloride is sourced from PubChem (CID 172851160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).