4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile

C17H18N2S — CID 62842476

IUPAC4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile
SMILESCC(NC1CCCc2sccc21)c1ccc(C#N)cc1
InChIInChI=1S/C17H18N2S/c1-12(14-7-5-13(11-18)6-8-14)19-16-3-2-4-17-15(16)9-10-20-17/h5-10,12,16,19H,2-4H2,1H3
InChIKeyQXURSYUGUYTXGF-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.35
Rot. Bonds3

About 4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile

4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile (PubChem CID 62842476) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile
PubChem CID62842476
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile
SMILESCC(NC1CCCc2sccc21)c1ccc(C#N)cc1
InChIInChI=1S/C17H18N2S/c1-12(14-7-5-13(11-18)6-8-14)19-16-3-2-4-17-15(16)9-10-20-17/h5-10,12,16,19H,2-4H2,1H3
InChIKeyQXURSYUGUYTXGF-UHFFFAOYSA-N
XLogP4.35
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-Benzo[b]thiophen-2-yl-cyclohexyl)-butyl-amine
CID 618552
Cyclohexanamine, N-ethyl-1-[2-thionaphthenyl]-
CID 612323
2-(4-(propan-2-yl)phenyl)-2-(4H,5H,6H,7H-thieno(3,2-c)pyridin-5-yl)ethan-1-amine
CID 43180384
N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylpropane-1,3-diamine
CID 398351
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-propyl-amine
CID 10038968
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-(3-methyl-but-2-enyl)-amine
CID 10266775
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-pentyl-amine
CID 10357514
N-(1-Benzo[b]thiophen-2-yl-cyclohexyl)-N''-methyl-butane-1,4-diamine
CID 11723323
N-benzyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 73357062
2-Thiophenemethanamine, N-ethyl-alpha-(phenylmethyl)-, hydrochloride (1:1)
CID 3061989
4-(4-methylphenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine
CID 42773357
2-Thenylamine, alpha-benzyl-N-isopropyl-, hydrochloride
CID 3061991

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile (CID 62842476) is 4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile is CC(NC1CCCc2sccc21)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile?
The InChIKey is QXURSYUGUYTXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-12(14-7-5-13(11-18)6-8-14)19-16-3-2-4-17-15(16)9-10-20-17/h5-10,12,16,19H,2-4H2,1H3.
What are the key properties of 4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile?
4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile has a molecular weight of 282.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile is sourced from PubChem (CID 62842476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).