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

C15H21ClN2S — CID 19007533

IUPAC5-hexyl-1-benzothiophene-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc2cc(CCCCCC)ccc2s1
InChIInChI=1S/C15H20N2S.ClH/c1-2-3-4-5-6-11-7-8-13-12(9-11)10-14(18-13)15(16)17;/h7-10H,2-6H2,1H3,(H3,16,17);1H
InChIKeyDZYRYGRHIARXTI-UHFFFAOYSA-N
MW296.87 g/mol
LogP4.73
Rot. Bonds6

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

5-hexyl-1-benzothiophene-2-carboximidamide;hydrochloride (PubChem CID 19007533) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is 5-hexyl-1-benzothiophene-2-carboximidamide;hydrochloride.

Molecular Properties

Compound Name5-hexyl-1-benzothiophene-2-carboximidamide;hydrochloride
PubChem CID19007533
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC Name5-hexyl-1-benzothiophene-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc2cc(CCCCCC)ccc2s1
InChIInChI=1S/C15H20N2S.ClH/c1-2-3-4-5-6-11-7-8-13-12(9-11)10-14(18-13)15(16)17;/h7-10H,2-6H2,1H3,(H3,16,17);1H
InChIKeyDZYRYGRHIARXTI-UHFFFAOYSA-N
XLogP4.73
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.87
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-butyl-1-benzothiophene-2-carboximidamide;hydrochloride
CID 19007469
5-ethyl-1-benzothiophene-2-carboximidamide
CID 19007705
4-decylbenzenecarboximidamide;hydrochloride
CID 18941670
5-heptyl-2-phenylbenzenecarboximidamide;hydrochloride
CID 139680194
7,17-dioctyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
CID 132570503
4-propyl-1-benzothiophene-2-carboximidamide
CID 19007628
9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
CID 158576615
(2R)-2-amino-4-(4-octylphenyl)butanimidamide;dihydrochloride
CID 118255375
2-octylanthracene
CID 23131226
ethane;2-hexylnaphthalene
CID 142191207
6-pentylnaphthalen-1-ol
CID 69480806
9,23-dihexyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 90399887

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-1-benzothiophene-2-carboximidamide;hydrochloride?
The IUPAC name of 5-hexyl-1-benzothiophene-2-carboximidamide;hydrochloride (CID 19007533) is 5-hexyl-1-benzothiophene-2-carboximidamide;hydrochloride.
What is the SMILES notation for 5-hexyl-1-benzothiophene-2-carboximidamide;hydrochloride?
The canonical SMILES for 5-hexyl-1-benzothiophene-2-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1cc2cc(CCCCCC)ccc2s1.
What is the InChIKey of 5-hexyl-1-benzothiophene-2-carboximidamide;hydrochloride?
The InChIKey is DZYRYGRHIARXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S.ClH/c1-2-3-4-5-6-11-7-8-13-12(9-11)10-14(18-13)15(16)17;/h7-10H,2-6H2,1H3,(H3,16,17);1H.
What are the key properties of 5-hexyl-1-benzothiophene-2-carboximidamide;hydrochloride?
5-hexyl-1-benzothiophene-2-carboximidamide;hydrochloride has a molecular weight of 296.87 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-1-benzothiophene-2-carboximidamide;hydrochloride is sourced from PubChem (CID 19007533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).