N-[(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine

C12H12BrCl2NS2 — CID 107961101

IUPACN-[(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)sc1C)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H12BrCl2NS2/c1-3-16-11(7-4-9(13)17-6(7)2)8-5-10(14)18-12(8)15/h4-5,11,16H,3H2,1-2H3
InChIKeyLJWVRHFQGHIKQS-UHFFFAOYSA-N
MW385.18 g/mol
LogP5.89
Rot. Bonds4

About N-[(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine

N-[(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine (PubChem CID 107961101) has the molecular formula C12H12BrCl2NS2 and a molecular weight of 385.18 g/mol. Its IUPAC name is N-[(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
PubChem CID107961101
Molecular FormulaC12H12BrCl2NS2
Molecular Weight385.18 g/mol
Exact Mass382.90
IUPAC NameN-[(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)sc1C)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H12BrCl2NS2/c1-3-16-11(7-4-9(13)17-6(7)2)8-5-10(14)18-12(8)15/h4-5,11,16H,3H2,1-2H3
InChIKeyLJWVRHFQGHIKQS-UHFFFAOYSA-N
XLogP5.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.18
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 43493123
(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methanol
CID 107964308
N-[(2,5-dichlorothiophen-3-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 65237651
N-[(2-bromo-3-methylphenyl)-(5-bromo-2-methylthiophen-3-yl)methyl]ethanamine
CID 107982055
N-[(2,4-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 43493036
N-[(2,5-dichlorothiophen-3-yl)-naphthalen-1-ylmethyl]ethanamine
CID 43493136
N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 107969347
1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine
CID 43493044
N-[(2,5-dichlorothiophen-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 107968400
N-[(5-bromo-2-methylthiophen-3-yl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79214557
N-[(2,5-dichloro-4-methoxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 107961285
N-[(5-bromo-2-methylthiophen-3-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine
CID 107096564

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine (CID 107961101) is N-[(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine is CCNC(c1cc(Br)sc1C)c1cc(Cl)sc1Cl.
What is the InChIKey of N-[(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
The InChIKey is LJWVRHFQGHIKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2NS2/c1-3-16-11(7-4-9(13)17-6(7)2)8-5-10(14)18-12(8)15/h4-5,11,16H,3H2,1-2H3.
What are the key properties of N-[(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
N-[(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine has a molecular weight of 385.18 g/mol, XLogP of 5.89, 4 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)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 107961101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).