1-benzothiophene-3-carboximidamide;hydrate;hydrochloride

C9H11ClN2OS — CID 2776350

IUPAC1-benzothiophene-3-carboximidamide;hydrate;hydrochloride
SMILESCl.O.[H]/N=C(\N)c1csc2ccccc12
InChIInChI=1S/C9H8N2S.ClH.H2O/c10-9(11)7-5-12-8-4-2-1-3-6(7)8;;/h1-5H,(H3,10,11);1H;1H2
InChIKeyDCDNRDYUSJNDGA-UHFFFAOYSA-N
MW230.72 g/mol
LogP1.78
Rot. Bonds1

About 1-benzothiophene-3-carboximidamide;hydrate;hydrochloride

1-benzothiophene-3-carboximidamide;hydrate;hydrochloride (PubChem CID 2776350) has the molecular formula C9H11ClN2OS and a molecular weight of 230.72 g/mol. Its IUPAC name is 1-benzothiophene-3-carboximidamide;hydrate;hydrochloride.

Molecular Properties

Compound Name1-benzothiophene-3-carboximidamide;hydrate;hydrochloride
PubChem CID2776350
Molecular FormulaC9H11ClN2OS
Molecular Weight230.72 g/mol
Exact Mass230.03
IUPAC Name1-benzothiophene-3-carboximidamide;hydrate;hydrochloride
SMILESCl.O.[H]/N=C(\N)c1csc2ccccc12
InChIInChI=1S/C9H8N2S.ClH.H2O/c10-9(11)7-5-12-8-4-2-1-3-6(7)8;;/h1-5H,(H3,10,11);1H;1H2
InChIKeyDCDNRDYUSJNDGA-UHFFFAOYSA-N
XLogP1.78
TPSA81.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 51.78
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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Related Compounds

3-[1-(1-benzothiophen-3-yl)-2,2-diphenylethenyl]-1-benzothiophene
CID 177256716
3-amino-1-benzothiophene-2-carboximidamide
CID 19007369
2-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-one
CID 23618738
ethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate
CID 12962627
1,3-benzothiazole-4-carboximidamide
CID 83677254
S-methyl 1-benzothiophene-3-carbothioate
CID 119090486
2-[5-(2-carbamimidoylphenyl)thiophen-2-yl]benzenecarboximidamide
CID 19362129
2-(trifluoromethyl)benzenecarboximidamide;hydrochloride
CID 42614308
N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide
CID 82726518
1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one
CID 114201676
4-chloro-1-benzothiophene-2-carboximidamide;trihydrate;hydrochloride
CID 19007611
4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid
CID 510857

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene-3-carboximidamide;hydrate;hydrochloride?
The IUPAC name of 1-benzothiophene-3-carboximidamide;hydrate;hydrochloride (CID 2776350) is 1-benzothiophene-3-carboximidamide;hydrate;hydrochloride.
What is the SMILES notation for 1-benzothiophene-3-carboximidamide;hydrate;hydrochloride?
The canonical SMILES for 1-benzothiophene-3-carboximidamide;hydrate;hydrochloride is Cl.O.[H]/N=C(\N)c1csc2ccccc12.
What is the InChIKey of 1-benzothiophene-3-carboximidamide;hydrate;hydrochloride?
The InChIKey is DCDNRDYUSJNDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S.ClH.H2O/c10-9(11)7-5-12-8-4-2-1-3-6(7)8;;/h1-5H,(H3,10,11);1H;1H2.
What are the key properties of 1-benzothiophene-3-carboximidamide;hydrate;hydrochloride?
1-benzothiophene-3-carboximidamide;hydrate;hydrochloride has a molecular weight of 230.72 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene-3-carboximidamide;hydrate;hydrochloride is sourced from PubChem (CID 2776350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).