4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide

C18H16N2O2S2 — CID 21057111

IUPAC4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccccc3C)c2)cs1
InChIInChI=1S/C18H16N2O2S2/c1-12-5-2-3-8-16(12)13-6-4-7-14(9-13)24(21,22)15-10-17(18(19)20)23-11-15/h2-11H,1H3,(H3,19,20)
InChIKeyDHLXVDRPFWSACY-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.84
Rot. Bonds4

About 4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide

4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide (PubChem CID 21057111) has the molecular formula C18H16N2O2S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide
PubChem CID21057111
Molecular FormulaC18H16N2O2S2
Molecular Weight356.47 g/mol
Exact Mass356.07
IUPAC Name4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccccc3C)c2)cs1
InChIInChI=1S/C18H16N2O2S2/c1-12-5-2-3-8-16(12)13-6-4-7-14(9-13)24(21,22)15-10-17(18(19)20)23-11-15/h2-11H,1H3,(H3,19,20)
InChIKeyDHLXVDRPFWSACY-UHFFFAOYSA-N
XLogP3.84
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide?
The IUPAC name of 4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide (CID 21057111) is 4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide?
The canonical SMILES for 4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccccc3C)c2)cs1.
What is the InChIKey of 4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide?
The InChIKey is DHLXVDRPFWSACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S2/c1-12-5-2-3-8-16(12)13-6-4-7-14(9-13)24(21,22)15-10-17(18(19)20)23-11-15/h2-11H,1H3,(H3,19,20).
What are the key properties of 4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide?
4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide has a molecular weight of 356.47 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide is sourced from PubChem (CID 21057111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).