4-bromo-5-methyl-1-benzothiophene-2-carboximidamide;dodecahydrate;hydrochloride

C10H34BrClN2O12S — CID 19007357

IUPAC4-bromo-5-methyl-1-benzothiophene-2-carboximidamide;dodecahydrate;hydrochloride
SMILESCl.O.O.O.O.O.O.O.O.O.O.O.O.[H]/N=C(\N)c1cc2c(Br)c(C)ccc2s1
InChIInChI=1S/C10H9BrN2S.ClH.12H2O/c1-5-2-3-7-6(9(5)11)4-8(14-7)10(12)13;;;;;;;;;;;;;/h2-4H,1H3,(H3,12,13);1H;12*1H2
InChIKeyYBWSYSVDFZZRJY-UHFFFAOYSA-N
MW521.81 g/mol
LogP-6.22
Rot. Bonds1

About 4-bromo-5-methyl-1-benzothiophene-2-carboximidamide;dodecahydrate;hydrochloride

4-bromo-5-methyl-1-benzothiophene-2-carboximidamide;dodecahydrate;hydrochloride (PubChem CID 19007357) has the molecular formula C10H34BrClN2O12S and a molecular weight of 521.81 g/mol. Its IUPAC name is 4-bromo-5-methyl-1-benzothiophene-2-carboximidamide;dodecahydrate;hydrochloride.

Molecular Properties

Compound Name4-bromo-5-methyl-1-benzothiophene-2-carboximidamide;dodecahydrate;hydrochloride
PubChem CID19007357
Molecular FormulaC10H34BrClN2O12S
Molecular Weight521.81 g/mol
Exact Mass520.07
IUPAC Name4-bromo-5-methyl-1-benzothiophene-2-carboximidamide;dodecahydrate;hydrochloride
SMILESCl.O.O.O.O.O.O.O.O.O.O.O.O.[H]/N=C(\N)c1cc2c(Br)c(C)ccc2s1
InChIInChI=1S/C10H9BrN2S.ClH.12H2O/c1-5-2-3-7-6(9(5)11)4-8(14-7)10(12)13;;;;;;;;;;;;;/h2-4H,1H3,(H3,12,13);1H;12*1H2
InChIKeyYBWSYSVDFZZRJY-UHFFFAOYSA-N
XLogP-6.22
TPSA427.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.81
LogP ≤ 5-6.22
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-bromo-5-methyl-1-benzothiophene-2-carboximidamide;dodecahydrate;hydrochloride?
The IUPAC name of 4-bromo-5-methyl-1-benzothiophene-2-carboximidamide;dodecahydrate;hydrochloride (CID 19007357) is 4-bromo-5-methyl-1-benzothiophene-2-carboximidamide;dodecahydrate;hydrochloride.
What is the SMILES notation for 4-bromo-5-methyl-1-benzothiophene-2-carboximidamide;dodecahydrate;hydrochloride?
The canonical SMILES for 4-bromo-5-methyl-1-benzothiophene-2-carboximidamide;dodecahydrate;hydrochloride is Cl.O.O.O.O.O.O.O.O.O.O.O.O.[H]/N=C(\N)c1cc2c(Br)c(C)ccc2s1.
What is the InChIKey of 4-bromo-5-methyl-1-benzothiophene-2-carboximidamide;dodecahydrate;hydrochloride?
The InChIKey is YBWSYSVDFZZRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2S.ClH.12H2O/c1-5-2-3-7-6(9(5)11)4-8(14-7)10(12)13;;;;;;;;;;;;;/h2-4H,1H3,(H3,12,13);1H;12*1H2.
What are the key properties of 4-bromo-5-methyl-1-benzothiophene-2-carboximidamide;dodecahydrate;hydrochloride?
4-bromo-5-methyl-1-benzothiophene-2-carboximidamide;dodecahydrate;hydrochloride has a molecular weight of 521.81 g/mol, XLogP of -6.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-1-benzothiophene-2-carboximidamide;dodecahydrate;hydrochloride is sourced from PubChem (CID 19007357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).