4-[5-[5-(4-chlorophenyl)thiophen-2-yl]thiophen-2-yl]benzenecarboximidamide

C21H15ClN2S2 — CID 164946289

IUPAC4-[5-[5-(4-chlorophenyl)thiophen-2-yl]thiophen-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(-c4ccc(Cl)cc4)s3)s2)cc1
InChIInChI=1S/C21H15ClN2S2/c22-16-7-5-14(6-8-16)18-10-12-20(26-18)19-11-9-17(25-19)13-1-3-15(4-2-13)21(23)24/h1-12H,(H3,23,24)
InChIKeyHEQLGYGDKJIGCT-UHFFFAOYSA-N
MW394.95 g/mol
LogP6.75
Rot. Bonds4

About 4-[5-[5-(4-chlorophenyl)thiophen-2-yl]thiophen-2-yl]benzenecarboximidamide

4-[5-[5-(4-chlorophenyl)thiophen-2-yl]thiophen-2-yl]benzenecarboximidamide (PubChem CID 164946289) has the molecular formula C21H15ClN2S2 and a molecular weight of 394.95 g/mol. Its IUPAC name is 4-[5-[5-(4-chlorophenyl)thiophen-2-yl]thiophen-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[5-[5-(4-chlorophenyl)thiophen-2-yl]thiophen-2-yl]benzenecarboximidamide
PubChem CID164946289
Molecular FormulaC21H15ClN2S2
Molecular Weight394.95 g/mol
Exact Mass394.04
IUPAC Name4-[5-[5-(4-chlorophenyl)thiophen-2-yl]thiophen-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(-c4ccc(Cl)cc4)s3)s2)cc1
InChIInChI=1S/C21H15ClN2S2/c22-16-7-5-14(6-8-16)18-10-12-20(26-18)19-11-9-17(25-19)13-1-3-15(4-2-13)21(23)24/h1-12H,(H3,23,24)
InChIKeyHEQLGYGDKJIGCT-UHFFFAOYSA-N
XLogP6.75
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.95
LogP ≤ 56.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(4-chlorophenyl)thiophen-2-yl]thiophen-2-yl]benzenecarboximidamide?
The IUPAC name of 4-[5-[5-(4-chlorophenyl)thiophen-2-yl]thiophen-2-yl]benzenecarboximidamide (CID 164946289) is 4-[5-[5-(4-chlorophenyl)thiophen-2-yl]thiophen-2-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[5-[5-(4-chlorophenyl)thiophen-2-yl]thiophen-2-yl]benzenecarboximidamide?
The canonical SMILES for 4-[5-[5-(4-chlorophenyl)thiophen-2-yl]thiophen-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(-c4ccc(Cl)cc4)s3)s2)cc1.
What is the InChIKey of 4-[5-[5-(4-chlorophenyl)thiophen-2-yl]thiophen-2-yl]benzenecarboximidamide?
The InChIKey is HEQLGYGDKJIGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2S2/c22-16-7-5-14(6-8-16)18-10-12-20(26-18)19-11-9-17(25-19)13-1-3-15(4-2-13)21(23)24/h1-12H,(H3,23,24).
What are the key properties of 4-[5-[5-(4-chlorophenyl)thiophen-2-yl]thiophen-2-yl]benzenecarboximidamide?
4-[5-[5-(4-chlorophenyl)thiophen-2-yl]thiophen-2-yl]benzenecarboximidamide has a molecular weight of 394.95 g/mol, XLogP of 6.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(4-chlorophenyl)thiophen-2-yl]thiophen-2-yl]benzenecarboximidamide is sourced from PubChem (CID 164946289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).