N-[(5-bromo-2-methylthiophen-3-yl)-(4-methylsulfanylphenyl)methyl]ethanamine

C15H18BrNS2 — CID 79214557

IUPACN-[(5-bromo-2-methylthiophen-3-yl)-(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(SC)cc1)c1cc(Br)sc1C
InChIInChI=1S/C15H18BrNS2/c1-4-17-15(13-9-14(16)19-10(13)2)11-5-7-12(18-3)8-6-11/h5-9,15,17H,4H2,1-3H3
InChIKeyFLESRQQRTBFKJK-UHFFFAOYSA-N
MW356.35 g/mol
LogP5.24
Rot. Bonds5

About N-[(5-bromo-2-methylthiophen-3-yl)-(4-methylsulfanylphenyl)methyl]ethanamine

N-[(5-bromo-2-methylthiophen-3-yl)-(4-methylsulfanylphenyl)methyl]ethanamine (PubChem CID 79214557) has the molecular formula C15H18BrNS2 and a molecular weight of 356.35 g/mol. Its IUPAC name is N-[(5-bromo-2-methylthiophen-3-yl)-(4-methylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-methylthiophen-3-yl)-(4-methylsulfanylphenyl)methyl]ethanamine
PubChem CID79214557
Molecular FormulaC15H18BrNS2
Molecular Weight356.35 g/mol
Exact Mass355.01
IUPAC NameN-[(5-bromo-2-methylthiophen-3-yl)-(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(SC)cc1)c1cc(Br)sc1C
InChIInChI=1S/C15H18BrNS2/c1-4-17-15(13-9-14(16)19-10(13)2)11-5-7-12(18-3)8-6-11/h5-9,15,17H,4H2,1-3H3
InChIKeyFLESRQQRTBFKJK-UHFFFAOYSA-N
XLogP5.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.35
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79212882
N-[(4-bromo-5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 102828671
N-[(2-bromo-3-methylphenyl)-(5-bromo-2-methylthiophen-3-yl)methyl]ethanamine
CID 107982055
N-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79747602
N-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 107476445
N-[(4-methylsulfanylphenyl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 79212673
N-[(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 107961101
N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 43493260
N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43493210
N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 81290003
N-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79212535
N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107950429

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methylthiophen-3-yl)-(4-methylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-2-methylthiophen-3-yl)-(4-methylsulfanylphenyl)methyl]ethanamine (CID 79214557) is N-[(5-bromo-2-methylthiophen-3-yl)-(4-methylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-2-methylthiophen-3-yl)-(4-methylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-2-methylthiophen-3-yl)-(4-methylsulfanylphenyl)methyl]ethanamine is CCNC(c1ccc(SC)cc1)c1cc(Br)sc1C.
What is the InChIKey of N-[(5-bromo-2-methylthiophen-3-yl)-(4-methylsulfanylphenyl)methyl]ethanamine?
The InChIKey is FLESRQQRTBFKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNS2/c1-4-17-15(13-9-14(16)19-10(13)2)11-5-7-12(18-3)8-6-11/h5-9,15,17H,4H2,1-3H3.
What are the key properties of N-[(5-bromo-2-methylthiophen-3-yl)-(4-methylsulfanylphenyl)methyl]ethanamine?
N-[(5-bromo-2-methylthiophen-3-yl)-(4-methylsulfanylphenyl)methyl]ethanamine has a molecular weight of 356.35 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methylthiophen-3-yl)-(4-methylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 79214557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).