1-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine

C16H18BrClN2S — CID 82012741

IUPAC1-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine
SMILESCN(C)c1c(Cl)cccc1NC1CCCc2sc(Br)cc21
InChIInChI=1S/C16H18BrClN2S/c1-20(2)16-11(18)5-3-7-13(16)19-12-6-4-8-14-10(12)9-15(17)21-14/h3,5,7,9,12,19H,4,6,8H2,1-2H3
InChIKeyTUEVNLIUPJXGDB-UHFFFAOYSA-N
MW385.76 g/mol
LogP5.72
Rot. Bonds3

About 1-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine

1-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine (PubChem CID 82012741) has the molecular formula C16H18BrClN2S and a molecular weight of 385.76 g/mol. Its IUPAC name is 1-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine
PubChem CID82012741
Molecular FormulaC16H18BrClN2S
Molecular Weight385.76 g/mol
Exact Mass384.01
IUPAC Name1-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine
SMILESCN(C)c1c(Cl)cccc1NC1CCCc2sc(Br)cc21
InChIInChI=1S/C16H18BrClN2S/c1-20(2)16-11(18)5-3-7-13(16)19-12-6-4-8-14-10(12)9-15(17)21-14/h3,5,7,9,12,19H,4,6,8H2,1-2H3
InChIKeyTUEVNLIUPJXGDB-UHFFFAOYSA-N
XLogP5.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.76
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine with MolForge

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Related Compounds

4-chloro-5-fluoro-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
CID 66078227
2-chloro-4-fluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]aniline
CID 81698933
2-bromo-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686160
N-(5-bromo-2-fluorophenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686302
N-(2-bromo-4-fluorophenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686385
N-(4-bromo-2-fluorophenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686934
2-bromo-N-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687166
2-bromo-N-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687377
2-bromo-N-(2-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687622
N-(4-bromo-3-fluorophenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689783
2-bromo-N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689871
2-bromo-N-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690298

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine?
The IUPAC name of 1-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine (CID 82012741) is 1-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine is CN(C)c1c(Cl)cccc1NC1CCCc2sc(Br)cc21.
What is the InChIKey of 1-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine?
The InChIKey is TUEVNLIUPJXGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2S/c1-20(2)16-11(18)5-3-7-13(16)19-12-6-4-8-14-10(12)9-15(17)21-14/h3,5,7,9,12,19H,4,6,8H2,1-2H3.
What are the key properties of 1-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine?
1-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine has a molecular weight of 385.76 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 82012741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).