4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide

C18H16BrN3OS3 — CID 11852589

IUPAC4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=Nc2ccccc2)c2cccc(Br)c2)c(SC)s1
InChIInChI=1S/C18H16BrN3OS3/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/h2-11H,1H3,(H3,20,21)
InChIKeyLUYHWQMLSYMQMP-UHFFFAOYSA-N
MW466.45 g/mol
LogP5.73
Rot. Bonds5

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

4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 11852589) has the molecular formula C18H16BrN3OS3 and a molecular weight of 466.45 g/mol. Its IUPAC name is 4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID11852589
Molecular FormulaC18H16BrN3OS3
Molecular Weight466.45 g/mol
Exact Mass464.96
IUPAC Name4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=Nc2ccccc2)c2cccc(Br)c2)c(SC)s1
InChIInChI=1S/C18H16BrN3OS3/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/h2-11H,1H3,(H3,20,21)
InChIKeyLUYHWQMLSYMQMP-UHFFFAOYSA-N
XLogP5.73
TPSA79.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 55.73
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-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide (CID 11852589) is 4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide is [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?
The InChIKey is LUYHWQMLSYMQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3OS3/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/h2-11H,1H3,(H3,20,21).
What are the key properties of 4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide?
4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 466.45 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 11852589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).