1-(3-but-2-enyl-4,5-dimethylthiophen-2-yl)-N-methylmethanimine

C12H17NS — CID 123867742

IUPAC1-(3-but-2-enyl-4,5-dimethylthiophen-2-yl)-N-methylmethanimine
SMILESCC=CCc1c(/C=N/C)sc(C)c1C
InChIInChI=1S/C12H17NS/c1-5-6-7-11-9(2)10(3)14-12(11)8-13-4/h5-6,8H,7H2,1-4H3/b6-5?,13-8+
InChIKeyCEDZRSCOENPPSV-TUENRLDQSA-N
MW207.34 g/mol
LogP3.53
Rot. Bonds3

About 1-(3-but-2-enyl-4,5-dimethylthiophen-2-yl)-N-methylmethanimine

1-(3-but-2-enyl-4,5-dimethylthiophen-2-yl)-N-methylmethanimine (PubChem CID 123867742) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 1-(3-but-2-enyl-4,5-dimethylthiophen-2-yl)-N-methylmethanimine.

Molecular Properties

Compound Name1-(3-but-2-enyl-4,5-dimethylthiophen-2-yl)-N-methylmethanimine
PubChem CID123867742
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name1-(3-but-2-enyl-4,5-dimethylthiophen-2-yl)-N-methylmethanimine
SMILESCC=CCc1c(/C=N/C)sc(C)c1C
InChIInChI=1S/C12H17NS/c1-5-6-7-11-9(2)10(3)14-12(11)8-13-4/h5-6,8H,7H2,1-4H3/b6-5?,13-8+
InChIKeyCEDZRSCOENPPSV-TUENRLDQSA-N
XLogP3.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-but-2-enyl-4,5-dimethylthiophen-2-yl)-N-methylmethanimine?
The IUPAC name of 1-(3-but-2-enyl-4,5-dimethylthiophen-2-yl)-N-methylmethanimine (CID 123867742) is 1-(3-but-2-enyl-4,5-dimethylthiophen-2-yl)-N-methylmethanimine.
What is the SMILES notation for 1-(3-but-2-enyl-4,5-dimethylthiophen-2-yl)-N-methylmethanimine?
The canonical SMILES for 1-(3-but-2-enyl-4,5-dimethylthiophen-2-yl)-N-methylmethanimine is CC=CCc1c(/C=N/C)sc(C)c1C.
What is the InChIKey of 1-(3-but-2-enyl-4,5-dimethylthiophen-2-yl)-N-methylmethanimine?
The InChIKey is CEDZRSCOENPPSV-TUENRLDQSA-N. The full InChI is InChI=1S/C12H17NS/c1-5-6-7-11-9(2)10(3)14-12(11)8-13-4/h5-6,8H,7H2,1-4H3/b6-5?,13-8+.
What are the key properties of 1-(3-but-2-enyl-4,5-dimethylthiophen-2-yl)-N-methylmethanimine?
1-(3-but-2-enyl-4,5-dimethylthiophen-2-yl)-N-methylmethanimine has a molecular weight of 207.34 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-but-2-enyl-4,5-dimethylthiophen-2-yl)-N-methylmethanimine is sourced from PubChem (CID 123867742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).