2-(4-aminophenyl)-1,1-dioxo-1-benzothiophene-6-carboximidamide

C15H13N3O2S — CID 90655714

IUPAC2-(4-aminophenyl)-1,1-dioxo-1-benzothiophene-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)S(=O)(=O)C(c1ccc(N)cc1)=C2
InChIInChI=1S/C15H13N3O2S/c16-12-5-3-9(4-6-12)13-7-10-1-2-11(15(17)18)8-14(10)21(13,19)20/h1-8H,16H2,(H3,17,18)
InChIKeySMOBCAGLVZXFCJ-UHFFFAOYSA-N
MW299.36 g/mol
LogP1.84
Rot. Bonds2

About 2-(4-aminophenyl)-1,1-dioxo-1-benzothiophene-6-carboximidamide

2-(4-aminophenyl)-1,1-dioxo-1-benzothiophene-6-carboximidamide (PubChem CID 90655714) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1,1-dioxo-1-benzothiophene-6-carboximidamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-1,1-dioxo-1-benzothiophene-6-carboximidamide
PubChem CID90655714
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name2-(4-aminophenyl)-1,1-dioxo-1-benzothiophene-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)S(=O)(=O)C(c1ccc(N)cc1)=C2
InChIInChI=1S/C15H13N3O2S/c16-12-5-3-9(4-6-12)13-7-10-1-2-11(15(17)18)8-14(10)21(13,19)20/h1-8H,16H2,(H3,17,18)
InChIKeySMOBCAGLVZXFCJ-UHFFFAOYSA-N
XLogP1.84
TPSA110.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1,1-dioxo-1-benzothiophene-6-carboximidamide?
The IUPAC name of 2-(4-aminophenyl)-1,1-dioxo-1-benzothiophene-6-carboximidamide (CID 90655714) is 2-(4-aminophenyl)-1,1-dioxo-1-benzothiophene-6-carboximidamide.
What is the SMILES notation for 2-(4-aminophenyl)-1,1-dioxo-1-benzothiophene-6-carboximidamide?
The canonical SMILES for 2-(4-aminophenyl)-1,1-dioxo-1-benzothiophene-6-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)S(=O)(=O)C(c1ccc(N)cc1)=C2.
What is the InChIKey of 2-(4-aminophenyl)-1,1-dioxo-1-benzothiophene-6-carboximidamide?
The InChIKey is SMOBCAGLVZXFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c16-12-5-3-9(4-6-12)13-7-10-1-2-11(15(17)18)8-14(10)21(13,19)20/h1-8H,16H2,(H3,17,18).
What are the key properties of 2-(4-aminophenyl)-1,1-dioxo-1-benzothiophene-6-carboximidamide?
2-(4-aminophenyl)-1,1-dioxo-1-benzothiophene-6-carboximidamide has a molecular weight of 299.36 g/mol, XLogP of 1.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1,1-dioxo-1-benzothiophene-6-carboximidamide is sourced from PubChem (CID 90655714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).