[3-(3-methylbut-1-enyl)-1-benzothiophen-2-yl]methanimine

C14H15NS — CID 123911253

IUPAC[3-(3-methylbut-1-enyl)-1-benzothiophen-2-yl]methanimine
SMILES[H]/N=C/c1sc2ccccc2c1C=CC(C)C
InChIInChI=1S/C14H15NS/c1-10(2)7-8-12-11-5-3-4-6-13(11)16-14(12)9-15/h3-10,15H,1-2H3/b8-7?,15-9+
InChIKeyACOYTVFSDHBWTQ-NBVKWOCTSA-N
MW229.35 g/mol
LogP4.57
Rot. Bonds3

About [3-(3-methylbut-1-enyl)-1-benzothiophen-2-yl]methanimine

[3-(3-methylbut-1-enyl)-1-benzothiophen-2-yl]methanimine (PubChem CID 123911253) has the molecular formula C14H15NS and a molecular weight of 229.35 g/mol. Its IUPAC name is [3-(3-methylbut-1-enyl)-1-benzothiophen-2-yl]methanimine.

Molecular Properties

Compound Name[3-(3-methylbut-1-enyl)-1-benzothiophen-2-yl]methanimine
PubChem CID123911253
Molecular FormulaC14H15NS
Molecular Weight229.35 g/mol
Exact Mass229.09
IUPAC Name[3-(3-methylbut-1-enyl)-1-benzothiophen-2-yl]methanimine
SMILES[H]/N=C/c1sc2ccccc2c1C=CC(C)C
InChIInChI=1S/C14H15NS/c1-10(2)7-8-12-11-5-3-4-6-13(11)16-14(12)9-15/h3-10,15H,1-2H3/b8-7?,15-9+
InChIKeyACOYTVFSDHBWTQ-NBVKWOCTSA-N
XLogP4.57
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine
CID 138722950
N-(2-methanimidoyl-1-benzothiophen-3-yl)-2-phenylpropan-1-imine
CID 142468868
3-methanimidoyl-1-benzothiophen-2-ol
CID 136969989
(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine
CID 160695721
N-propan-2-yl-N-[(Z)-3-[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]prop-2-enyl]aniline
CID 166788677
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate
CID 135014800
N-[(E)-[2-[(E)-prop-1-enyl]-1-benzothiophen-3-yl]methylideneamino]methanamine
CID 53232185
bis(dibenzothiophene);ethane
CID 143921746
2-ethenyl-3-[(Z)-3-methylbut-1-enyl]-1,4-benzodithiine
CID 143149796
2-methyl-1-benzothiophene-3-carbaldehyde
CID 3775467
3-bromo-2-[(E)-2-bromoethenyl]-1-benzothiophene
CID 13119341
3-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carbaldehyde
CID 138574709

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylbut-1-enyl)-1-benzothiophen-2-yl]methanimine?
The IUPAC name of [3-(3-methylbut-1-enyl)-1-benzothiophen-2-yl]methanimine (CID 123911253) is [3-(3-methylbut-1-enyl)-1-benzothiophen-2-yl]methanimine.
What is the SMILES notation for [3-(3-methylbut-1-enyl)-1-benzothiophen-2-yl]methanimine?
The canonical SMILES for [3-(3-methylbut-1-enyl)-1-benzothiophen-2-yl]methanimine is [H]/N=C/c1sc2ccccc2c1C=CC(C)C.
What is the InChIKey of [3-(3-methylbut-1-enyl)-1-benzothiophen-2-yl]methanimine?
The InChIKey is ACOYTVFSDHBWTQ-NBVKWOCTSA-N. The full InChI is InChI=1S/C14H15NS/c1-10(2)7-8-12-11-5-3-4-6-13(11)16-14(12)9-15/h3-10,15H,1-2H3/b8-7?,15-9+.
What are the key properties of [3-(3-methylbut-1-enyl)-1-benzothiophen-2-yl]methanimine?
[3-(3-methylbut-1-enyl)-1-benzothiophen-2-yl]methanimine has a molecular weight of 229.35 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylbut-1-enyl)-1-benzothiophen-2-yl]methanimine is sourced from PubChem (CID 123911253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).