N-(2-methanimidoyl-1-benzothiophen-3-yl)-2-phenylpropan-1-imine

C18H16N2S — CID 142468868

IUPACN-(2-methanimidoyl-1-benzothiophen-3-yl)-2-phenylpropan-1-imine
SMILES[H]/N=C/c1sc2ccccc2c1/N=C/C(C)c1ccccc1
InChIInChI=1S/C18H16N2S/c1-13(14-7-3-2-4-8-14)12-20-18-15-9-5-6-10-16(15)21-17(18)11-19/h2-13,19H,1H3/b19-11+,20-12+
InChIKeyHBHVZSMUEIUGJE-AYKLPDECSA-N
MW292.41 g/mol
LogP5.40
Rot. Bonds4

About N-(2-methanimidoyl-1-benzothiophen-3-yl)-2-phenylpropan-1-imine

N-(2-methanimidoyl-1-benzothiophen-3-yl)-2-phenylpropan-1-imine (PubChem CID 142468868) has the molecular formula C18H16N2S and a molecular weight of 292.41 g/mol. Its IUPAC name is N-(2-methanimidoyl-1-benzothiophen-3-yl)-2-phenylpropan-1-imine.

Molecular Properties

Compound NameN-(2-methanimidoyl-1-benzothiophen-3-yl)-2-phenylpropan-1-imine
PubChem CID142468868
Molecular FormulaC18H16N2S
Molecular Weight292.41 g/mol
Exact Mass292.10
IUPAC NameN-(2-methanimidoyl-1-benzothiophen-3-yl)-2-phenylpropan-1-imine
SMILES[H]/N=C/c1sc2ccccc2c1/N=C/C(C)c1ccccc1
InChIInChI=1S/C18H16N2S/c1-13(14-7-3-2-4-8-14)12-20-18-15-9-5-6-10-16(15)21-17(18)11-19/h2-13,19H,1H3/b19-11+,20-12+
InChIKeyHBHVZSMUEIUGJE-AYKLPDECSA-N
XLogP5.40
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.41
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-methylbut-1-enyl)-1-benzothiophen-2-yl]methanimine
CID 123911253
[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine
CID 138722950
3-methanimidoyl-1-benzothiophen-2-ol
CID 136969989
(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine
CID 160695721
2-phenyl-3-[(1S)-1-phenylethyl]-1-benzothiophene
CID 134837415
1-(1-phenylethyl)dibenzothiophene
CID 150655649
2-phenylpropylideneurea
CID 57051679
2-phenylpropaneselenal
CID 141365712
[(1R)-1-phenylethyl]diazene
CID 778700
methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid
CID 161110509
N-(2-phenylpropylideneamino)-N'-[(E)-2-phenylpropylideneamino]oxamide
CID 21214243
N-[2-(methylideneamino)-1-benzothiophen-3-yl]methanimine
CID 146181845

Frequently Asked Questions

What is the IUPAC name of N-(2-methanimidoyl-1-benzothiophen-3-yl)-2-phenylpropan-1-imine?
The IUPAC name of N-(2-methanimidoyl-1-benzothiophen-3-yl)-2-phenylpropan-1-imine (CID 142468868) is N-(2-methanimidoyl-1-benzothiophen-3-yl)-2-phenylpropan-1-imine.
What is the SMILES notation for N-(2-methanimidoyl-1-benzothiophen-3-yl)-2-phenylpropan-1-imine?
The canonical SMILES for N-(2-methanimidoyl-1-benzothiophen-3-yl)-2-phenylpropan-1-imine is [H]/N=C/c1sc2ccccc2c1/N=C/C(C)c1ccccc1.
What is the InChIKey of N-(2-methanimidoyl-1-benzothiophen-3-yl)-2-phenylpropan-1-imine?
The InChIKey is HBHVZSMUEIUGJE-AYKLPDECSA-N. The full InChI is InChI=1S/C18H16N2S/c1-13(14-7-3-2-4-8-14)12-20-18-15-9-5-6-10-16(15)21-17(18)11-19/h2-13,19H,1H3/b19-11+,20-12+.
What are the key properties of N-(2-methanimidoyl-1-benzothiophen-3-yl)-2-phenylpropan-1-imine?
N-(2-methanimidoyl-1-benzothiophen-3-yl)-2-phenylpropan-1-imine has a molecular weight of 292.41 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methanimidoyl-1-benzothiophen-3-yl)-2-phenylpropan-1-imine is sourced from PubChem (CID 142468868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).