4-propyl-1-benzothiophene-2-carboximidamide

C12H14N2S — CID 19007628

IUPAC4-propyl-1-benzothiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc2c(CCC)cccc2s1
InChIInChI=1S/C12H14N2S/c1-2-4-8-5-3-6-10-9(8)7-11(15-10)12(13)14/h3,5-7H,2,4H2,1H3,(H3,13,14)
InChIKeyDABPGZYSYOEZSH-UHFFFAOYSA-N
MW218.33 g/mol
LogP3.14
Rot. Bonds3

About 4-propyl-1-benzothiophene-2-carboximidamide

4-propyl-1-benzothiophene-2-carboximidamide (PubChem CID 19007628) has the molecular formula C12H14N2S and a molecular weight of 218.33 g/mol. Its IUPAC name is 4-propyl-1-benzothiophene-2-carboximidamide.

Molecular Properties

Compound Name4-propyl-1-benzothiophene-2-carboximidamide
PubChem CID19007628
Molecular FormulaC12H14N2S
Molecular Weight218.33 g/mol
Exact Mass218.09
IUPAC Name4-propyl-1-benzothiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc2c(CCC)cccc2s1
InChIInChI=1S/C12H14N2S/c1-2-4-8-5-3-6-10-9(8)7-11(15-10)12(13)14/h3,5-7H,2,4H2,1H3,(H3,13,14)
InChIKeyDABPGZYSYOEZSH-UHFFFAOYSA-N
XLogP3.14
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 53.14
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-propyl-1-benzothiophene-2-carboximidamide?
The IUPAC name of 4-propyl-1-benzothiophene-2-carboximidamide (CID 19007628) is 4-propyl-1-benzothiophene-2-carboximidamide.
What is the SMILES notation for 4-propyl-1-benzothiophene-2-carboximidamide?
The canonical SMILES for 4-propyl-1-benzothiophene-2-carboximidamide is [H]/N=C(\N)c1cc2c(CCC)cccc2s1.
What is the InChIKey of 4-propyl-1-benzothiophene-2-carboximidamide?
The InChIKey is DABPGZYSYOEZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-2-4-8-5-3-6-10-9(8)7-11(15-10)12(13)14/h3,5-7H,2,4H2,1H3,(H3,13,14).
What are the key properties of 4-propyl-1-benzothiophene-2-carboximidamide?
4-propyl-1-benzothiophene-2-carboximidamide has a molecular weight of 218.33 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1-benzothiophene-2-carboximidamide is sourced from PubChem (CID 19007628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).