5-methylsulfanyl-4-(3-phenylphenyl)sulfonylthiophene-2-carboximidamide

C18H16N2O2S3 — CID 21057162

IUPAC5-methylsulfanyl-4-(3-phenylphenyl)sulfonylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccccc3)c2)c(SC)s1
InChIInChI=1S/C18H16N2O2S3/c1-23-18-16(11-15(24-18)17(19)20)25(21,22)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11H,1H3,(H3,19,20)
InChIKeyYUIOPWUQMKXINJ-UHFFFAOYSA-N
MW388.54 g/mol
LogP4.25
Rot. Bonds5

About 5-methylsulfanyl-4-(3-phenylphenyl)sulfonylthiophene-2-carboximidamide

5-methylsulfanyl-4-(3-phenylphenyl)sulfonylthiophene-2-carboximidamide (PubChem CID 21057162) has the molecular formula C18H16N2O2S3 and a molecular weight of 388.54 g/mol. Its IUPAC name is 5-methylsulfanyl-4-(3-phenylphenyl)sulfonylthiophene-2-carboximidamide.

Molecular Properties

Compound Name5-methylsulfanyl-4-(3-phenylphenyl)sulfonylthiophene-2-carboximidamide
PubChem CID21057162
Molecular FormulaC18H16N2O2S3
Molecular Weight388.54 g/mol
Exact Mass388.04
IUPAC Name5-methylsulfanyl-4-(3-phenylphenyl)sulfonylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccccc3)c2)c(SC)s1
InChIInChI=1S/C18H16N2O2S3/c1-23-18-16(11-15(24-18)17(19)20)25(21,22)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11H,1H3,(H3,19,20)
InChIKeyYUIOPWUQMKXINJ-UHFFFAOYSA-N
XLogP4.25
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 54.25
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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Related Compounds

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5-Methylsulfanyl-4-phenyl-thiophene-2-carboxamidine
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5-Methylsulfanyl-4-(2''-vinyl-biphenyl-3-sulfonyl)-thiophene-2-carboxamidine
CID 21886127
4-(2''-Chloro-biphenyl-3-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21886140
4-(4''-Methyl-biphenyl-3-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21886276
[5-[3-(4-Methylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
CID 130345200
US10807974, Example 80
CID 130358062
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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-4-(3-phenylphenyl)sulfonylthiophene-2-carboximidamide?
The IUPAC name of 5-methylsulfanyl-4-(3-phenylphenyl)sulfonylthiophene-2-carboximidamide (CID 21057162) is 5-methylsulfanyl-4-(3-phenylphenyl)sulfonylthiophene-2-carboximidamide.
What is the SMILES notation for 5-methylsulfanyl-4-(3-phenylphenyl)sulfonylthiophene-2-carboximidamide?
The canonical SMILES for 5-methylsulfanyl-4-(3-phenylphenyl)sulfonylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccccc3)c2)c(SC)s1.
What is the InChIKey of 5-methylsulfanyl-4-(3-phenylphenyl)sulfonylthiophene-2-carboximidamide?
The InChIKey is YUIOPWUQMKXINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S3/c1-23-18-16(11-15(24-18)17(19)20)25(21,22)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11H,1H3,(H3,19,20).
What are the key properties of 5-methylsulfanyl-4-(3-phenylphenyl)sulfonylthiophene-2-carboximidamide?
5-methylsulfanyl-4-(3-phenylphenyl)sulfonylthiophene-2-carboximidamide has a molecular weight of 388.54 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-(3-phenylphenyl)sulfonylthiophene-2-carboximidamide is sourced from PubChem (CID 21057162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).