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

C16H19NS — CID 55122146

IUPACN-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1cccc(NC2CCCc3sccc32)c1C
InChIInChI=1S/C16H19NS/c1-11-5-3-6-14(12(11)2)17-15-7-4-8-16-13(15)9-10-18-16/h3,5-6,9-10,15,17H,4,7-8H2,1-2H3
InChIKeyXLYSDYIAIKUHCX-UHFFFAOYSA-N
MW257.40 g/mol
LogP4.85
Rot. Bonds2

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

N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 55122146) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID55122146
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC NameN-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1cccc(NC2CCCc3sccc32)c1C
InChIInChI=1S/C16H19NS/c1-11-5-3-6-14(12(11)2)17-15-7-4-8-16-13(15)9-10-18-16/h3,5-6,9-10,15,17H,4,7-8H2,1-2H3
InChIKeyXLYSDYIAIKUHCX-UHFFFAOYSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate
CID 62840217
N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 63418984
N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840365
N-(3-fluoro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114258382
4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine
CID 62840454
N-(2-propylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 63433837
N-(2-thiophen-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 63445389
4-methyl-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
CID 62840451
N-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82761829
2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine
CID 62840971
N-(2,3-dimethylphenyl)-2,3-dihydro-1H-inden-1-amine
CID 43196442
N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841050

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 55122146) is N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cc1cccc(NC2CCCc3sccc32)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is XLYSDYIAIKUHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-11-5-3-6-14(12(11)2)17-15-7-4-8-16-13(15)9-10-18-16/h3,5-6,9-10,15,17H,4,7-8H2,1-2H3.
What are the key properties of N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 257.40 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 55122146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).