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

C15H16BrNS — CID 82761829

IUPACN-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1ccc(Br)c(NC2CCCc3sccc32)c1
InChIInChI=1S/C15H16BrNS/c1-10-5-6-12(16)14(9-10)17-13-3-2-4-15-11(13)7-8-18-15/h5-9,13,17H,2-4H2,1H3
InChIKeySZTDRDDUTVNUJE-UHFFFAOYSA-N
MW322.27 g/mol
LogP5.31
Rot. Bonds2

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

N-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82761829) has the molecular formula C15H16BrNS and a molecular weight of 322.27 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82761829
Molecular FormulaC15H16BrNS
Molecular Weight322.27 g/mol
Exact Mass321.02
IUPAC NameN-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1ccc(Br)c(NC2CCCc3sccc32)c1
InChIInChI=1S/C15H16BrNS/c1-10-5-6-12(16)14(9-10)17-13-3-2-4-15-11(13)7-8-18-15/h5-9,13,17H,2-4H2,1H3
InChIKeySZTDRDDUTVNUJE-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.27
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840365
4-methyl-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
CID 62840451
4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide
CID 62845288
N-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107787596
4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine
CID 62840454
4-bromo-1-N,1-N-dimethyl-2-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
CID 63450278
N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122146
2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine
CID 62840971
N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841050
N-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 66112434
N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842452
2-hydroxy-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62844409

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82761829) is N-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cc1ccc(Br)c(NC2CCCc3sccc32)c1.
What is the InChIKey of N-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is SZTDRDDUTVNUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNS/c1-10-5-6-12(16)14(9-10)17-13-3-2-4-15-11(13)7-8-18-15/h5-9,13,17H,2-4H2,1H3.
What are the key properties of N-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 322.27 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82761829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).