5-butyl-1-benzothiophene-2-carboximidamide;hydrochloride

C13H17ClN2S — CID 19007469

IUPAC5-butyl-1-benzothiophene-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc2cc(CCCC)ccc2s1
InChIInChI=1S/C13H16N2S.ClH/c1-2-3-4-9-5-6-11-10(7-9)8-12(16-11)13(14)15;/h5-8H,2-4H2,1H3,(H3,14,15);1H
InChIKeyYPCACVKUYINYDJ-UHFFFAOYSA-N
MW268.81 g/mol
LogP3.95
Rot. Bonds4

About 5-butyl-1-benzothiophene-2-carboximidamide;hydrochloride

5-butyl-1-benzothiophene-2-carboximidamide;hydrochloride (PubChem CID 19007469) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 5-butyl-1-benzothiophene-2-carboximidamide;hydrochloride.

Molecular Properties

Compound Name5-butyl-1-benzothiophene-2-carboximidamide;hydrochloride
PubChem CID19007469
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name5-butyl-1-benzothiophene-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc2cc(CCCC)ccc2s1
InChIInChI=1S/C13H16N2S.ClH/c1-2-3-4-9-5-6-11-10(7-9)8-12(16-11)13(14)15;/h5-8H,2-4H2,1H3,(H3,14,15);1H
InChIKeyYPCACVKUYINYDJ-UHFFFAOYSA-N
XLogP3.95
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.95
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

5-hexyl-1-benzothiophene-2-carboximidamide;hydrochloride
CID 19007533
5-ethyl-1-benzothiophene-2-carboximidamide;hydrochloride
CID 19007704
5-ethyl-1-benzothiophene-2-carboximidamide
CID 19007705
benzo[f][1]benzothiole-2-carboximidamide;hydrochloride
CID 19007393
4-decylbenzenecarboximidamide;hydrochloride
CID 18941670
4-propyl-1-benzothiophene-2-carboximidamide
CID 19007628
5-heptyl-2-phenylbenzenecarboximidamide;hydrochloride
CID 139680194
5-methylthiophene-2-carboximidamide;hydrochloride
CID 52988386
4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane
CID 160987111
2-butyl-6-propylnaphthalene
CID 58232616
1-(5-ethyl-1-benzothiophen-2-yl)ethanone
CID 143033233
7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene
CID 102525552

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-benzothiophene-2-carboximidamide;hydrochloride?
The IUPAC name of 5-butyl-1-benzothiophene-2-carboximidamide;hydrochloride (CID 19007469) is 5-butyl-1-benzothiophene-2-carboximidamide;hydrochloride.
What is the SMILES notation for 5-butyl-1-benzothiophene-2-carboximidamide;hydrochloride?
The canonical SMILES for 5-butyl-1-benzothiophene-2-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1cc2cc(CCCC)ccc2s1.
What is the InChIKey of 5-butyl-1-benzothiophene-2-carboximidamide;hydrochloride?
The InChIKey is YPCACVKUYINYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S.ClH/c1-2-3-4-9-5-6-11-10(7-9)8-12(16-11)13(14)15;/h5-8H,2-4H2,1H3,(H3,14,15);1H.
What are the key properties of 5-butyl-1-benzothiophene-2-carboximidamide;hydrochloride?
5-butyl-1-benzothiophene-2-carboximidamide;hydrochloride has a molecular weight of 268.81 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-benzothiophene-2-carboximidamide;hydrochloride is sourced from PubChem (CID 19007469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).