2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H17Br2NS — CID 107571973

IUPAC2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1cc(NC2CCCc3sc(Br)cc32)cc(C)c1Br
InChIInChI=1S/C16H17Br2NS/c1-9-6-11(7-10(2)16(9)18)19-13-4-3-5-14-12(13)8-15(17)20-14/h6-8,13,19H,3-5H2,1-2H3
InChIKeyIXKMNDBNDOXARK-UHFFFAOYSA-N
MW415.19 g/mol
LogP6.38
Rot. Bonds2

About 2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 107571973) has the molecular formula C16H17Br2NS and a molecular weight of 415.19 g/mol. Its IUPAC name is 2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID107571973
Molecular FormulaC16H17Br2NS
Molecular Weight415.19 g/mol
Exact Mass412.94
IUPAC Name2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1cc(NC2CCCc3sc(Br)cc32)cc(C)c1Br
InChIInChI=1S/C16H17Br2NS/c1-9-6-11(7-10(2)16(9)18)19-13-4-3-5-14-12(13)8-15(17)20-14/h6-8,13,19H,3-5H2,1-2H3
InChIKeyIXKMNDBNDOXARK-UHFFFAOYSA-N
XLogP6.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.19
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687344
2-bromo-N-(3-bromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82858389
2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687029
N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrazol-4-amine
CID 82686391
N-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687230
2-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010961
4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzenesulfonamide
CID 82686722
2-bromo-N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686874
2-bromo-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686248
N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6-methylsulfonylpyridin-3-amine
CID 82686299
2-bromo-N-(3-chloro-4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82012021
2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686940

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 107571973) is 2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cc1cc(NC2CCCc3sc(Br)cc32)cc(C)c1Br.
What is the InChIKey of 2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is IXKMNDBNDOXARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NS/c1-9-6-11(7-10(2)16(9)18)19-13-4-3-5-14-12(13)8-15(17)20-14/h6-8,13,19H,3-5H2,1-2H3.
What are the key properties of 2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 415.19 g/mol, XLogP of 6.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 107571973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).