N-[(E)-benzyl(ethylidene)-λ4-sulfanyl]-1-(5-bromothiophen-2-yl)methanamine

C14H16BrNS2 — CID 163422638

IUPACN-[(E)-benzyl(ethylidene)-λ4-sulfanyl]-1-(5-bromothiophen-2-yl)methanamine
SMILESC/C=S(\Cc1ccccc1)NCc1ccc(Br)s1
InChIInChI=1S/C14H16BrNS2/c1-2-18(11-12-6-4-3-5-7-12)16-10-13-8-9-14(15)17-13/h2-9,16H,10-11H2,1H3
InChIKeyAJTACPIXIQJJMH-UHFFFAOYSA-N
MW342.33 g/mol
LogP4.81
Rot. Bonds5

About N-[(E)-benzyl(ethylidene)-λ4-sulfanyl]-1-(5-bromothiophen-2-yl)methanamine

N-[(E)-benzyl(ethylidene)-λ4-sulfanyl]-1-(5-bromothiophen-2-yl)methanamine (PubChem CID 163422638) has the molecular formula C14H16BrNS2 and a molecular weight of 342.33 g/mol. Its IUPAC name is N-[(E)-benzyl(ethylidene)-λ4-sulfanyl]-1-(5-bromothiophen-2-yl)methanamine.

Molecular Properties

Compound NameN-[(E)-benzyl(ethylidene)-λ4-sulfanyl]-1-(5-bromothiophen-2-yl)methanamine
PubChem CID163422638
Molecular FormulaC14H16BrNS2
Molecular Weight342.33 g/mol
Exact Mass340.99
IUPAC NameN-[(E)-benzyl(ethylidene)-λ4-sulfanyl]-1-(5-bromothiophen-2-yl)methanamine
SMILESC/C=S(\Cc1ccccc1)NCc1ccc(Br)s1
InChIInChI=1S/C14H16BrNS2/c1-2-18(11-12-6-4-3-5-7-12)16-10-13-8-9-14(15)17-13/h2-9,16H,10-11H2,1H3
InChIKeyAJTACPIXIQJJMH-UHFFFAOYSA-N
XLogP4.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-1-phenylpropan-2-amine
CID 63012083
1-N-[(5-bromothiophen-2-yl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43726526
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
N-[2-(5-bromothiophen-2-yl)ethyl]-1-phenylpropan-2-amine
CID 106042494
(E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine
CID 107898810
N-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline
CID 75385435
N-benzyl-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 54940208
N-[(5-bromothiophen-2-yl)methyl]-3-methyl-2-phenylbutan-1-amine
CID 107876038
(1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)ethanamine
CID 28649363
5-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-methoxyaniline
CID 61060847
N-[(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 24705836
(2S)-2-[(5-bromothiophen-2-yl)methylamino]propan-1-ol
CID 93082561

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzyl(ethylidene)-λ4-sulfanyl]-1-(5-bromothiophen-2-yl)methanamine?
The IUPAC name of N-[(E)-benzyl(ethylidene)-λ4-sulfanyl]-1-(5-bromothiophen-2-yl)methanamine (CID 163422638) is N-[(E)-benzyl(ethylidene)-λ4-sulfanyl]-1-(5-bromothiophen-2-yl)methanamine.
What is the SMILES notation for N-[(E)-benzyl(ethylidene)-λ4-sulfanyl]-1-(5-bromothiophen-2-yl)methanamine?
The canonical SMILES for N-[(E)-benzyl(ethylidene)-λ4-sulfanyl]-1-(5-bromothiophen-2-yl)methanamine is C/C=S(\Cc1ccccc1)NCc1ccc(Br)s1.
What is the InChIKey of N-[(E)-benzyl(ethylidene)-λ4-sulfanyl]-1-(5-bromothiophen-2-yl)methanamine?
The InChIKey is AJTACPIXIQJJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNS2/c1-2-18(11-12-6-4-3-5-7-12)16-10-13-8-9-14(15)17-13/h2-9,16H,10-11H2,1H3.
What are the key properties of N-[(E)-benzyl(ethylidene)-λ4-sulfanyl]-1-(5-bromothiophen-2-yl)methanamine?
N-[(E)-benzyl(ethylidene)-λ4-sulfanyl]-1-(5-bromothiophen-2-yl)methanamine has a molecular weight of 342.33 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzyl(ethylidene)-λ4-sulfanyl]-1-(5-bromothiophen-2-yl)methanamine is sourced from PubChem (CID 163422638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).