4-prop-2-enylsulfanyl-1-benzothiophene-2-carboximidamide;hydrochloride

C12H13ClN2S2 — CID 19007354

IUPAC4-prop-2-enylsulfanyl-1-benzothiophene-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc2c(SCC=C)cccc2s1
InChIInChI=1S/C12H12N2S2.ClH/c1-2-6-15-9-4-3-5-10-8(9)7-11(16-10)12(13)14;/h2-5,7H,1,6H2,(H3,13,14);1H
InChIKeyIWWLDKVGGNUFEV-UHFFFAOYSA-N
MW284.84 g/mol
LogP3.89
Rot. Bonds4

About 4-prop-2-enylsulfanyl-1-benzothiophene-2-carboximidamide;hydrochloride

4-prop-2-enylsulfanyl-1-benzothiophene-2-carboximidamide;hydrochloride (PubChem CID 19007354) has the molecular formula C12H13ClN2S2 and a molecular weight of 284.84 g/mol. Its IUPAC name is 4-prop-2-enylsulfanyl-1-benzothiophene-2-carboximidamide;hydrochloride.

Molecular Properties

Compound Name4-prop-2-enylsulfanyl-1-benzothiophene-2-carboximidamide;hydrochloride
PubChem CID19007354
Molecular FormulaC12H13ClN2S2
Molecular Weight284.84 g/mol
Exact Mass284.02
IUPAC Name4-prop-2-enylsulfanyl-1-benzothiophene-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc2c(SCC=C)cccc2s1
InChIInChI=1S/C12H12N2S2.ClH/c1-2-6-15-9-4-3-5-10-8(9)7-11(16-10)12(13)14;/h2-5,7H,1,6H2,(H3,13,14);1H
InChIKeyIWWLDKVGGNUFEV-UHFFFAOYSA-N
XLogP3.89
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.84
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enylsulfanyl-1-benzothiophene-2-carboximidamide;hydrochloride?
The IUPAC name of 4-prop-2-enylsulfanyl-1-benzothiophene-2-carboximidamide;hydrochloride (CID 19007354) is 4-prop-2-enylsulfanyl-1-benzothiophene-2-carboximidamide;hydrochloride.
What is the SMILES notation for 4-prop-2-enylsulfanyl-1-benzothiophene-2-carboximidamide;hydrochloride?
The canonical SMILES for 4-prop-2-enylsulfanyl-1-benzothiophene-2-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1cc2c(SCC=C)cccc2s1.
What is the InChIKey of 4-prop-2-enylsulfanyl-1-benzothiophene-2-carboximidamide;hydrochloride?
The InChIKey is IWWLDKVGGNUFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2.ClH/c1-2-6-15-9-4-3-5-10-8(9)7-11(16-10)12(13)14;/h2-5,7H,1,6H2,(H3,13,14);1H.
What are the key properties of 4-prop-2-enylsulfanyl-1-benzothiophene-2-carboximidamide;hydrochloride?
4-prop-2-enylsulfanyl-1-benzothiophene-2-carboximidamide;hydrochloride has a molecular weight of 284.84 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enylsulfanyl-1-benzothiophene-2-carboximidamide;hydrochloride is sourced from PubChem (CID 19007354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).