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

C12H13Br2NS2 — CID 79991980

IUPACN-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(Br)s1)c1sccc1Br
InChIInChI=1S/C12H13Br2NS2/c1-3-15-10(11-8(13)4-5-16-11)9-6-7(2)12(14)17-9/h4-6,10,15H,3H2,1-2H3
InChIKeySLTIPVJXXODNPX-UHFFFAOYSA-N
MW395.19 g/mol
LogP5.34
Rot. Bonds4

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

N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]ethanamine (PubChem CID 79991980) has the molecular formula C12H13Br2NS2 and a molecular weight of 395.19 g/mol. Its IUPAC name is N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]ethanamine
PubChem CID79991980
Molecular FormulaC12H13Br2NS2
Molecular Weight395.19 g/mol
Exact Mass392.89
IUPAC NameN-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(Br)s1)c1sccc1Br
InChIInChI=1S/C12H13Br2NS2/c1-3-15-10(11-8(13)4-5-16-11)9-6-7(2)12(14)17-9/h4-6,10,15H,3H2,1-2H3
InChIKeySLTIPVJXXODNPX-UHFFFAOYSA-N
XLogP5.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.19
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 79992101
N-[(5-bromo-4-chlorothiophen-2-yl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 80531359
N-[(3-bromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 80535679
N-[(4,5-dibromothiophen-2-yl)-(3-ethylthiophen-2-yl)methyl]ethanamine
CID 80534072
N-[(3-chlorothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536325
N-[(3-bromo-4-methylphenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 81472376
N-[(4-bromo-2-methylphenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 80535141
N-[(5-bromo-4-methylthiophen-2-yl)-(3-methoxythiophen-2-yl)methyl]propan-1-amine
CID 81122006
N-[(5-bromo-4-methylthiophen-2-yl)-(5-bromothiophen-3-yl)methyl]ethanamine
CID 107961140
N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 81291295
N-[(5-bromofuran-2-yl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79992090
N-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79991219

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]ethanamine (CID 79991980) is N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]ethanamine is CCNC(c1cc(C)c(Br)s1)c1sccc1Br.
What is the InChIKey of N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]ethanamine?
The InChIKey is SLTIPVJXXODNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NS2/c1-3-15-10(11-8(13)4-5-16-11)9-6-7(2)12(14)17-9/h4-6,10,15H,3H2,1-2H3.
What are the key properties of N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]ethanamine?
N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]ethanamine has a molecular weight of 395.19 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 79991980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).