4-chloro-1-benzothiophene-2-carboximidamide;trihydrate;hydrochloride

C9H14Cl2N2O3S — CID 19007611

IUPAC4-chloro-1-benzothiophene-2-carboximidamide;trihydrate;hydrochloride
SMILESCl.O.O.O.[H]/N=C(\N)c1cc2c(Cl)cccc2s1
InChIInChI=1S/C9H7ClN2S.ClH.3H2O/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12;;;;/h1-4H,(H3,11,12);1H;3*1H2
InChIKeyPEOJJHPPGZDSLN-UHFFFAOYSA-N
MW301.19 g/mol
LogP0.79
Rot. Bonds1

About 4-chloro-1-benzothiophene-2-carboximidamide;trihydrate;hydrochloride

4-chloro-1-benzothiophene-2-carboximidamide;trihydrate;hydrochloride (PubChem CID 19007611) has the molecular formula C9H14Cl2N2O3S and a molecular weight of 301.19 g/mol. Its IUPAC name is 4-chloro-1-benzothiophene-2-carboximidamide;trihydrate;hydrochloride.

Molecular Properties

Compound Name4-chloro-1-benzothiophene-2-carboximidamide;trihydrate;hydrochloride
PubChem CID19007611
Molecular FormulaC9H14Cl2N2O3S
Molecular Weight301.19 g/mol
Exact Mass300.01
IUPAC Name4-chloro-1-benzothiophene-2-carboximidamide;trihydrate;hydrochloride
SMILESCl.O.O.O.[H]/N=C(\N)c1cc2c(Cl)cccc2s1
InChIInChI=1S/C9H7ClN2S.ClH.3H2O/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12;;;;/h1-4H,(H3,11,12);1H;3*1H2
InChIKeyPEOJJHPPGZDSLN-UHFFFAOYSA-N
XLogP0.79
TPSA144.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 50.79
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-chloro-1-benzothiophene-2-carboximidamide;trihydrate;hydrochloride?
The IUPAC name of 4-chloro-1-benzothiophene-2-carboximidamide;trihydrate;hydrochloride (CID 19007611) is 4-chloro-1-benzothiophene-2-carboximidamide;trihydrate;hydrochloride.
What is the SMILES notation for 4-chloro-1-benzothiophene-2-carboximidamide;trihydrate;hydrochloride?
The canonical SMILES for 4-chloro-1-benzothiophene-2-carboximidamide;trihydrate;hydrochloride is Cl.O.O.O.[H]/N=C(\N)c1cc2c(Cl)cccc2s1.
What is the InChIKey of 4-chloro-1-benzothiophene-2-carboximidamide;trihydrate;hydrochloride?
The InChIKey is PEOJJHPPGZDSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2S.ClH.3H2O/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12;;;;/h1-4H,(H3,11,12);1H;3*1H2.
What are the key properties of 4-chloro-1-benzothiophene-2-carboximidamide;trihydrate;hydrochloride?
4-chloro-1-benzothiophene-2-carboximidamide;trihydrate;hydrochloride has a molecular weight of 301.19 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-benzothiophene-2-carboximidamide;trihydrate;hydrochloride is sourced from PubChem (CID 19007611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).