benzo[f][1]benzothiole-2-carboximidamide;hydrochloride

C13H11ClN2S — CID 19007393

IUPACbenzo[f][1]benzothiole-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc2cc3ccccc3cc2s1
InChIInChI=1S/C13H10N2S.ClH/c14-13(15)12-7-10-5-8-3-1-2-4-9(8)6-11(10)16-12;/h1-7H,(H3,14,15);1H
InChIKeyMXKANCAJHAFCIL-UHFFFAOYSA-N
MW262.77 g/mol
LogP3.76
Rot. Bonds1

About benzo[f][1]benzothiole-2-carboximidamide;hydrochloride

benzo[f][1]benzothiole-2-carboximidamide;hydrochloride (PubChem CID 19007393) has the molecular formula C13H11ClN2S and a molecular weight of 262.77 g/mol. Its IUPAC name is benzo[f][1]benzothiole-2-carboximidamide;hydrochloride.

Molecular Properties

Compound Namebenzo[f][1]benzothiole-2-carboximidamide;hydrochloride
PubChem CID19007393
Molecular FormulaC13H11ClN2S
Molecular Weight262.77 g/mol
Exact Mass262.03
IUPAC Namebenzo[f][1]benzothiole-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc2cc3ccccc3cc2s1
InChIInChI=1S/C13H10N2S.ClH/c14-13(15)12-7-10-5-8-3-1-2-4-9(8)6-11(10)16-12;/h1-7H,(H3,14,15);1H
InChIKeyMXKANCAJHAFCIL-UHFFFAOYSA-N
XLogP3.76
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.77
LogP ≤ 53.76
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 benzo[f][1]benzothiole-2-carboximidamide;hydrochloride?
The IUPAC name of benzo[f][1]benzothiole-2-carboximidamide;hydrochloride (CID 19007393) is benzo[f][1]benzothiole-2-carboximidamide;hydrochloride.
What is the SMILES notation for benzo[f][1]benzothiole-2-carboximidamide;hydrochloride?
The canonical SMILES for benzo[f][1]benzothiole-2-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1cc2cc3ccccc3cc2s1.
What is the InChIKey of benzo[f][1]benzothiole-2-carboximidamide;hydrochloride?
The InChIKey is MXKANCAJHAFCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S.ClH/c14-13(15)12-7-10-5-8-3-1-2-4-9(8)6-11(10)16-12;/h1-7H,(H3,14,15);1H.
What are the key properties of benzo[f][1]benzothiole-2-carboximidamide;hydrochloride?
benzo[f][1]benzothiole-2-carboximidamide;hydrochloride has a molecular weight of 262.77 g/mol, XLogP of 3.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[f][1]benzothiole-2-carboximidamide;hydrochloride is sourced from PubChem (CID 19007393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).