3-[(Z)-3-aminoprop-1-enyl]-2-methyl-1-benzothiophen-5-amine

C12H14N2S — CID 155394331

IUPAC3-[(Z)-3-aminoprop-1-enyl]-2-methyl-1-benzothiophen-5-amine
SMILESCc1sc2ccc(N)cc2c1/C=C\CN
InChIInChI=1S/C12H14N2S/c1-8-10(3-2-6-13)11-7-9(14)4-5-12(11)15-8/h2-5,7H,6,13-14H2,1H3/b3-2-
InChIKeyRFNUMXLCZPAOCM-IHWYPQMZSA-N
MW218.32 g/mol
LogP2.76
Rot. Bonds2

About 3-[(Z)-3-aminoprop-1-enyl]-2-methyl-1-benzothiophen-5-amine

3-[(Z)-3-aminoprop-1-enyl]-2-methyl-1-benzothiophen-5-amine (PubChem CID 155394331) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 3-[(Z)-3-aminoprop-1-enyl]-2-methyl-1-benzothiophen-5-amine.

Molecular Properties

Compound Name3-[(Z)-3-aminoprop-1-enyl]-2-methyl-1-benzothiophen-5-amine
PubChem CID155394331
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name3-[(Z)-3-aminoprop-1-enyl]-2-methyl-1-benzothiophen-5-amine
SMILESCc1sc2ccc(N)cc2c1/C=C\CN
InChIInChI=1S/C12H14N2S/c1-8-10(3-2-6-13)11-7-9(14)4-5-12(11)15-8/h2-5,7H,6,13-14H2,1H3/b3-2-
InChIKeyRFNUMXLCZPAOCM-IHWYPQMZSA-N
XLogP2.76
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-aminoprop-1-enyl]-2-methyl-1-benzothiophen-5-amine?
The IUPAC name of 3-[(Z)-3-aminoprop-1-enyl]-2-methyl-1-benzothiophen-5-amine (CID 155394331) is 3-[(Z)-3-aminoprop-1-enyl]-2-methyl-1-benzothiophen-5-amine.
What is the SMILES notation for 3-[(Z)-3-aminoprop-1-enyl]-2-methyl-1-benzothiophen-5-amine?
The canonical SMILES for 3-[(Z)-3-aminoprop-1-enyl]-2-methyl-1-benzothiophen-5-amine is Cc1sc2ccc(N)cc2c1/C=C\CN.
What is the InChIKey of 3-[(Z)-3-aminoprop-1-enyl]-2-methyl-1-benzothiophen-5-amine?
The InChIKey is RFNUMXLCZPAOCM-IHWYPQMZSA-N. The full InChI is InChI=1S/C12H14N2S/c1-8-10(3-2-6-13)11-7-9(14)4-5-12(11)15-8/h2-5,7H,6,13-14H2,1H3/b3-2-.
What are the key properties of 3-[(Z)-3-aminoprop-1-enyl]-2-methyl-1-benzothiophen-5-amine?
3-[(Z)-3-aminoprop-1-enyl]-2-methyl-1-benzothiophen-5-amine has a molecular weight of 218.32 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-aminoprop-1-enyl]-2-methyl-1-benzothiophen-5-amine is sourced from PubChem (CID 155394331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).