(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine

C12H11NS — CID 160695721

IUPAC(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine
SMILES[H]/N=C/C=C\c1sc2ccccc2c1C
InChIInChI=1S/C12H11NS/c1-9-10-5-2-3-6-12(10)14-11(9)7-4-8-13/h2-8,13H,1H3/b7-4-,13-8+
InChIKeyFXLWEONKBRJYLY-PZADHXCOSA-N
MW201.29 g/mol
LogP3.87
Rot. Bonds2

About (Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine

(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine (PubChem CID 160695721) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is (Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine.

Molecular Properties

Compound Name(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine
PubChem CID160695721
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC Name(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine
SMILES[H]/N=C/C=C\c1sc2ccccc2c1C
InChIInChI=1S/C12H11NS/c1-9-10-5-2-3-6-12(10)14-11(9)7-4-8-13/h2-8,13H,1H3/b7-4-,13-8+
InChIKeyFXLWEONKBRJYLY-PZADHXCOSA-N
XLogP3.87
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 53.87
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-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene
CID 102193438
3-methyl-2-(2-methylprop-1-enyl)-1-benzothiophene
CID 153139876
[(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid
CID 144583110
2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate
CID 131721647
3-methyl-2-[(2-methylidene-1-benzothiophen-3-ylidene)methyl]-1-benzothiophene
CID 91256916
[3-(3-methylbut-1-enyl)-1-benzothiophen-2-yl]methanimine
CID 123911253
[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine
CID 138722950
(E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid
CID 170872982
3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene
CID 123337360
lithium 3-[(Z)-3-iminoprop-1-enyl]-2-methylphenolate
CID 172512168
bis(dibenzothiophene);ethane
CID 143921746
3-methanimidoyl-1-benzothiophen-2-ol
CID 136969989

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine?
The IUPAC name of (Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine (CID 160695721) is (Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine.
What is the SMILES notation for (Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine?
The canonical SMILES for (Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine is [H]/N=C/C=C\c1sc2ccccc2c1C.
What is the InChIKey of (Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine?
The InChIKey is FXLWEONKBRJYLY-PZADHXCOSA-N. The full InChI is InChI=1S/C12H11NS/c1-9-10-5-2-3-6-12(10)14-11(9)7-4-8-13/h2-8,13H,1H3/b7-4-,13-8+.
What are the key properties of (Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine?
(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine has a molecular weight of 201.29 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine is sourced from PubChem (CID 160695721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).