4-[3-(2,5-dimethylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;ethane

C24H32N2O2S3 — CID 142985661

IUPAC4-[3-(2,5-dimethylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;ethane
SMILESCC.CC.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3cc(C)ccc3C)c2)c(SC)s1
InChIInChI=1S/C20H20N2O2S3.2C2H6/c1-12-7-8-13(2)16(9-12)14-5-4-6-15(10-14)27(23,24)18-11-17(19(21)22)26-20(18)25-3;2*1-2/h4-11H,1-3H3,(H3,21,22);2*1-2H3
InChIKeySCCKOFBRFFVYBY-UHFFFAOYSA-N
MW476.73 g/mol
LogP6.92
Rot. Bonds5

About 4-[3-(2,5-dimethylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;ethane

4-[3-(2,5-dimethylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;ethane (PubChem CID 142985661) has the molecular formula C24H32N2O2S3 and a molecular weight of 476.73 g/mol. Its IUPAC name is 4-[3-(2,5-dimethylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;ethane.

Molecular Properties

Compound Name4-[3-(2,5-dimethylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;ethane
PubChem CID142985661
Molecular FormulaC24H32N2O2S3
Molecular Weight476.73 g/mol
Exact Mass476.16
IUPAC Name4-[3-(2,5-dimethylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;ethane
SMILESCC.CC.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3cc(C)ccc3C)c2)c(SC)s1
InChIInChI=1S/C20H20N2O2S3.2C2H6/c1-12-7-8-13(2)16(9-12)14-5-4-6-15(10-14)27(23,24)18-11-17(19(21)22)26-20(18)25-3;2*1-2/h4-11H,1-3H3,(H3,21,22);2*1-2H3
InChIKeySCCKOFBRFFVYBY-UHFFFAOYSA-N
XLogP6.92
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.73
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,5-dimethylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;ethane?
The IUPAC name of 4-[3-(2,5-dimethylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;ethane (CID 142985661) is 4-[3-(2,5-dimethylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;ethane.
What is the SMILES notation for 4-[3-(2,5-dimethylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;ethane?
The canonical SMILES for 4-[3-(2,5-dimethylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;ethane is CC.CC.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3cc(C)ccc3C)c2)c(SC)s1.
What is the InChIKey of 4-[3-(2,5-dimethylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;ethane?
The InChIKey is SCCKOFBRFFVYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S3.2C2H6/c1-12-7-8-13(2)16(9-12)14-5-4-6-15(10-14)27(23,24)18-11-17(19(21)22)26-20(18)25-3;2*1-2/h4-11H,1-3H3,(H3,21,22);2*1-2H3.
What are the key properties of 4-[3-(2,5-dimethylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;ethane?
4-[3-(2,5-dimethylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;ethane has a molecular weight of 476.73 g/mol, XLogP of 6.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dimethylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;ethane is sourced from PubChem (CID 142985661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).