4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid

C20H17BrF3N3O3S3 — CID 11852588

IUPAC4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=Nc2ccccc2)c2cccc(Br)c2)c(SC)s1
InChIInChI=1S/C18H16BrN3OS3.C2HF3O2/c1-24-18-16(11-15(25-18)17(20)21)26(23,14-9-5-6-12(19)10-14)22-13-7-3-2-4-8-13;3-2(4,5)1(6)7/h2-11H,1H3,(H3,20,21);(H,6,7)
InChIKeyYESKGGWCUXCBPT-UHFFFAOYSA-N
MW580.47 g/mol
LogP6.37
Rot. Bonds5

About 4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid

4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 11852588) has the molecular formula C20H17BrF3N3O3S3 and a molecular weight of 580.47 g/mol. Its IUPAC name is 4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
PubChem CID11852588
Molecular FormulaC20H17BrF3N3O3S3
Molecular Weight580.47 g/mol
Exact Mass578.96
IUPAC Name4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=Nc2ccccc2)c2cccc(Br)c2)c(SC)s1
InChIInChI=1S/C18H16BrN3OS3.C2HF3O2/c1-24-18-16(11-15(25-18)17(20)21)26(23,14-9-5-6-12(19)10-14)22-13-7-3-2-4-8-13;3-2(4,5)1(6)7/h2-11H,1H3,(H3,20,21);(H,6,7)
InChIKeyYESKGGWCUXCBPT-UHFFFAOYSA-N
XLogP6.37
TPSA116.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.47
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide
CID 11852589
tert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate
CID 59733687
N-[3-[[(3-bromophenyl)-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-oxo-λ6-sulfanylidene]amino]sulfonylphenyl]acetamide
CID 11851889
4-[S-(3-bromophenyl)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;trifluoro(hydroperoxy)methane
CID 159547603
CID 88983513
CID 88983513
5-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylbenzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 10056294
4-[3-(2-hydroxy-5-phenylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;methane
CID 157189579
5-amino-4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 135828204
methyl 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoate;bis(2,2,2-trifluoroacetic acid)
CID 10010840
5-carbamimidoyl-2-methylsulfanyl-N-phenacylthiophene-3-carboxamide;methyl 5-methylsulfanyl-4-(phenacylcarbamoyl)thiophene-2-carboxylate;2,2,2-trifluoroacetic acid
CID 159196911
4-(3-methoxy-5-phenylphenyl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
CID 21057109
4-[3-(2,5-dimethylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;ethane
CID 142985661

Frequently Asked Questions

What is the IUPAC name of 4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid (CID 11852588) is 4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=Nc2ccccc2)c2cccc(Br)c2)c(SC)s1.
What is the InChIKey of 4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is YESKGGWCUXCBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3OS3.C2HF3O2/c1-24-18-16(11-15(25-18)17(20)21)26(23,14-9-5-6-12(19)10-14)22-13-7-3-2-4-8-13;3-2(4,5)1(6)7/h2-11H,1H3,(H3,20,21);(H,6,7).
What are the key properties of 4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 580.47 g/mol, XLogP of 6.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11852588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).