(4-bromophenyl)methyl-(4-carbamoylphenyl)-methylsulfanium

C15H15BrNOS+ — CID 101354414

IUPAC(4-bromophenyl)methyl-(4-carbamoylphenyl)-methylsulfanium
SMILESC[S+](Cc1ccc(Br)cc1)c1ccc(C(N)=O)cc1
InChIInChI=1S/C15H14BrNOS/c1-19(10-11-2-6-13(16)7-3-11)14-8-4-12(5-9-14)15(17)18/h2-9H,10H2,1H3,(H-,17,18)/p+1
InChIKeyBRLPUJLYAXYCNP-UHFFFAOYSA-O
MW337.26 g/mol
LogP3.36
Rot. Bonds4

About (4-bromophenyl)methyl-(4-carbamoylphenyl)-methylsulfanium

(4-bromophenyl)methyl-(4-carbamoylphenyl)-methylsulfanium (PubChem CID 101354414) has the molecular formula C15H15BrNOS+ and a molecular weight of 337.26 g/mol. Its IUPAC name is (4-bromophenyl)methyl-(4-carbamoylphenyl)-methylsulfanium.

Molecular Properties

Compound Name(4-bromophenyl)methyl-(4-carbamoylphenyl)-methylsulfanium
PubChem CID101354414
Molecular FormulaC15H15BrNOS+
Molecular Weight337.26 g/mol
Exact Mass336.01
IUPAC Name(4-bromophenyl)methyl-(4-carbamoylphenyl)-methylsulfanium
SMILESC[S+](Cc1ccc(Br)cc1)c1ccc(C(N)=O)cc1
InChIInChI=1S/C15H14BrNOS/c1-19(10-11-2-6-13(16)7-3-11)14-8-4-12(5-9-14)15(17)18/h2-9H,10H2,1H3,(H-,17,18)/p+1
InChIKeyBRLPUJLYAXYCNP-UHFFFAOYSA-O
XLogP3.36
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromophenyl)methylsulfanyl]benzamide
CID 101354416
4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzamide
CID 43783642
4-[4-(bromomethyl)phenyl]benzamide
CID 123362022
4-(4-ethylphenyl)benzamide
CID 53425878
4-[2-(4-carbamoylphenyl)ethyl]benzamide
CID 14507735
N-[bis(methylsulfanyl)methylidene]-4-bromobenzamide;4-bromobenzamide
CID 158530203
[4-(aminomethyl)phenyl]methanamine;benzene-1,4-dicarboxamide
CID 68644964
4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzamide
CID 2657336
(4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium
CID 87630302
1-(4-bromophenyl)ethanone;butane
CID 69403420
diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
CID 135043315
(Z)-but-2-ene;4-ethylbenzamide
CID 143666599

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl-(4-carbamoylphenyl)-methylsulfanium?
The IUPAC name of (4-bromophenyl)methyl-(4-carbamoylphenyl)-methylsulfanium (CID 101354414) is (4-bromophenyl)methyl-(4-carbamoylphenyl)-methylsulfanium.
What is the SMILES notation for (4-bromophenyl)methyl-(4-carbamoylphenyl)-methylsulfanium?
The canonical SMILES for (4-bromophenyl)methyl-(4-carbamoylphenyl)-methylsulfanium is C[S+](Cc1ccc(Br)cc1)c1ccc(C(N)=O)cc1.
What is the InChIKey of (4-bromophenyl)methyl-(4-carbamoylphenyl)-methylsulfanium?
The InChIKey is BRLPUJLYAXYCNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14BrNOS/c1-19(10-11-2-6-13(16)7-3-11)14-8-4-12(5-9-14)15(17)18/h2-9H,10H2,1H3,(H-,17,18)/p+1.
What are the key properties of (4-bromophenyl)methyl-(4-carbamoylphenyl)-methylsulfanium?
(4-bromophenyl)methyl-(4-carbamoylphenyl)-methylsulfanium has a molecular weight of 337.26 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl-(4-carbamoylphenyl)-methylsulfanium is sourced from PubChem (CID 101354414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).