3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

C18H23NS — CID 82366265

IUPAC3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESCC(C)(C)c1ccc(-c2c(N)sc3c2CCCC3)cc1
InChIInChI=1S/C18H23NS/c1-18(2,3)13-10-8-12(9-11-13)16-14-6-4-5-7-15(14)20-17(16)19/h8-11H,4-7,19H2,1-3H3
InChIKeyAQJWUQDAYGFFGJ-UHFFFAOYSA-N
MW285.46 g/mol
LogP5.17
Rot. Bonds1

About 3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (PubChem CID 82366265) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
PubChem CID82366265
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC Name3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESCC(C)(C)c1ccc(-c2c(N)sc3c2CCCC3)cc1
InChIInChI=1S/C18H23NS/c1-18(2,3)13-10-8-12(9-11-13)16-14-6-4-5-7-15(14)20-17(16)19/h8-11H,4-7,19H2,1-3H3
InChIKeyAQJWUQDAYGFFGJ-UHFFFAOYSA-N
XLogP5.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.46
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 45117633
13-(4-tert-butylphenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
CID 135459299
3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 118158535
3-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 82366303
ethyl 2-[5-(4-tert-butylphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate
CID 3188033
5-(4-tert-butylphenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 3187998
3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 122383670
3-(6-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 79525122
3-(1,3-benzothiazol-3-ium-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine chloride
CID 136505013
3-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 81139867
3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 62733376
1,3-bis(4-tert-butylphenyl)-5,6-dimethyl-4,7-dihydro-2-benzothiophene
CID 14668874

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of 3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (CID 82366265) is 3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for 3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is CC(C)(C)c1ccc(-c2c(N)sc3c2CCCC3)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is AQJWUQDAYGFFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-18(2,3)13-10-8-12(9-11-13)16-14-6-4-5-7-15(14)20-17(16)19/h8-11H,4-7,19H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 285.46 g/mol, XLogP of 5.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 82366265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).