N-methyl-1-(1,2-thiazol-3-yl)but-3-en-1-amine

C8H12N2S — CID 131219684

IUPACN-methyl-1-(1,2-thiazol-3-yl)but-3-en-1-amine
SMILESC=CCC(NC)c1ccsn1
InChIInChI=1S/C8H12N2S/c1-3-4-7(9-2)8-5-6-11-10-8/h3,5-7,9H,1,4H2,2H3
InChIKeyZELUVBMAHXOQSD-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.98
Rot. Bonds4

About N-methyl-1-(1,2-thiazol-3-yl)but-3-en-1-amine

N-methyl-1-(1,2-thiazol-3-yl)but-3-en-1-amine (PubChem CID 131219684) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is N-methyl-1-(1,2-thiazol-3-yl)but-3-en-1-amine.

Molecular Properties

Compound NameN-methyl-1-(1,2-thiazol-3-yl)but-3-en-1-amine
PubChem CID131219684
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC NameN-methyl-1-(1,2-thiazol-3-yl)but-3-en-1-amine
SMILESC=CCC(NC)c1ccsn1
InChIInChI=1S/C8H12N2S/c1-3-4-7(9-2)8-5-6-11-10-8/h3,5-7,9H,1,4H2,2H3
InChIKeyZELUVBMAHXOQSD-UHFFFAOYSA-N
XLogP1.98
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-fluoro-N,2-dimethyl-1-(1,2-thiazol-3-yl)propan-2-amine
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1-(3,3-difluorocyclobutyl)-N-methyl-1-(1,2-thiazol-3-yl)methanamine
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3-Piperazin-2-yl-1,2-thiazole
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N-(3-isothiazolylmethyl)ethylenediamine
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4-(1,2-Thiazol-3-yl)butan-1-amine
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Ethyl-isothiazol-3-ylmethyl-amine
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2-(Isothiazol-3-yl)ethan-1-amine
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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(1,2-thiazol-3-yl)but-3-en-1-amine?
The IUPAC name of N-methyl-1-(1,2-thiazol-3-yl)but-3-en-1-amine (CID 131219684) is N-methyl-1-(1,2-thiazol-3-yl)but-3-en-1-amine.
What is the SMILES notation for N-methyl-1-(1,2-thiazol-3-yl)but-3-en-1-amine?
The canonical SMILES for N-methyl-1-(1,2-thiazol-3-yl)but-3-en-1-amine is C=CCC(NC)c1ccsn1.
What is the InChIKey of N-methyl-1-(1,2-thiazol-3-yl)but-3-en-1-amine?
The InChIKey is ZELUVBMAHXOQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-3-4-7(9-2)8-5-6-11-10-8/h3,5-7,9H,1,4H2,2H3.
What are the key properties of N-methyl-1-(1,2-thiazol-3-yl)but-3-en-1-amine?
N-methyl-1-(1,2-thiazol-3-yl)but-3-en-1-amine has a molecular weight of 168.26 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(1,2-thiazol-3-yl)but-3-en-1-amine is sourced from PubChem (CID 131219684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).