N-[(E)-[2-[(E)-prop-1-enyl]-1-benzothiophen-3-yl]methylideneamino]methanamine

C13H14N2S — CID 53232185

IUPACN-[(E)-[2-[(E)-prop-1-enyl]-1-benzothiophen-3-yl]methylideneamino]methanamine
SMILESC/C=C/c1sc2ccccc2c1/C=N/NC
InChIInChI=1S/C13H14N2S/c1-3-6-12-11(9-15-14-2)10-7-4-5-8-13(10)16-12/h3-9,14H,1-2H3/b6-3+,15-9+
InChIKeyKANLZAKLEXZGNK-AYRRQIOMSA-N
MW230.34 g/mol
LogP3.49
Rot. Bonds3

About N-[(E)-[2-[(E)-prop-1-enyl]-1-benzothiophen-3-yl]methylideneamino]methanamine

N-[(E)-[2-[(E)-prop-1-enyl]-1-benzothiophen-3-yl]methylideneamino]methanamine (PubChem CID 53232185) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is N-[(E)-[2-[(E)-prop-1-enyl]-1-benzothiophen-3-yl]methylideneamino]methanamine.

Molecular Properties

Compound NameN-[(E)-[2-[(E)-prop-1-enyl]-1-benzothiophen-3-yl]methylideneamino]methanamine
PubChem CID53232185
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC NameN-[(E)-[2-[(E)-prop-1-enyl]-1-benzothiophen-3-yl]methylideneamino]methanamine
SMILESC/C=C/c1sc2ccccc2c1/C=N/NC
InChIInChI=1S/C13H14N2S/c1-3-6-12-11(9-15-14-2)10-7-4-5-8-13(10)16-12/h3-9,14H,1-2H3/b6-3+,15-9+
InChIKeyKANLZAKLEXZGNK-AYRRQIOMSA-N
XLogP3.49
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-propan-2-yl-N-[(Z)-3-[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]prop-2-enyl]aniline
CID 166788677
3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene
CID 123337360
2-methyl-1-benzothiophene-3-carbaldehyde
CID 3775467
N-methyldibenzothiophen-2-amine
CID 138617905
2-ethenyl-N-phenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine;prop-1-ene
CID 145407652
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate
CID 135014800
bis(dibenzothiophene);ethane
CID 143921746
2,3,4,5-tetrakis[(Z)-prop-1-enyl]thiophene
CID 138605345
4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene
CID 145067584
N-[(3-chloro-1-benzothiophen-2-yl)methylidene]hydroxylamine
CID 1489812
[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine
CID 138722950
(NE)-N-[(3-bromo-1-benzothiophen-2-yl)methylidene]-2-methylpropane-2-sulfinamide
CID 177391574

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[(E)-prop-1-enyl]-1-benzothiophen-3-yl]methylideneamino]methanamine?
The IUPAC name of N-[(E)-[2-[(E)-prop-1-enyl]-1-benzothiophen-3-yl]methylideneamino]methanamine (CID 53232185) is N-[(E)-[2-[(E)-prop-1-enyl]-1-benzothiophen-3-yl]methylideneamino]methanamine.
What is the SMILES notation for N-[(E)-[2-[(E)-prop-1-enyl]-1-benzothiophen-3-yl]methylideneamino]methanamine?
The canonical SMILES for N-[(E)-[2-[(E)-prop-1-enyl]-1-benzothiophen-3-yl]methylideneamino]methanamine is C/C=C/c1sc2ccccc2c1/C=N/NC.
What is the InChIKey of N-[(E)-[2-[(E)-prop-1-enyl]-1-benzothiophen-3-yl]methylideneamino]methanamine?
The InChIKey is KANLZAKLEXZGNK-AYRRQIOMSA-N. The full InChI is InChI=1S/C13H14N2S/c1-3-6-12-11(9-15-14-2)10-7-4-5-8-13(10)16-12/h3-9,14H,1-2H3/b6-3+,15-9+.
What are the key properties of N-[(E)-[2-[(E)-prop-1-enyl]-1-benzothiophen-3-yl]methylideneamino]methanamine?
N-[(E)-[2-[(E)-prop-1-enyl]-1-benzothiophen-3-yl]methylideneamino]methanamine has a molecular weight of 230.34 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[(E)-prop-1-enyl]-1-benzothiophen-3-yl]methylideneamino]methanamine is sourced from PubChem (CID 53232185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).