1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-2-en-1-one

C7H8N2OS — CID 116585165

IUPAC1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-2-en-1-one
SMILESC=CC(=O)c1csc(CN)n1
InChIInChI=1S/C7H8N2OS/c1-2-6(10)5-4-11-7(3-8)9-5/h2,4H,1,3,8H2
InChIKeyQOBROLHIZLJJJW-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.97
Rot. Bonds3

About 1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-2-en-1-one

1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-2-en-1-one (PubChem CID 116585165) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-2-en-1-one
PubChem CID116585165
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-2-en-1-one
SMILESC=CC(=O)c1csc(CN)n1
InChIInChI=1S/C7H8N2OS/c1-2-6(10)5-4-11-7(3-8)9-5/h2,4H,1,3,8H2
InChIKeyQOBROLHIZLJJJW-UHFFFAOYSA-N
XLogP0.97
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(aminomethyl)-1,3-thiazol-4-yl]oct-7-en-1-one
CID 107010913
[2-(aminomethyl)-1,3-thiazol-4-yl]-(1,3-thiazol-4-yl)methanone
CID 131110938
2-(aminomethyl)-N-pent-4-en-2-yl-1,3-thiazole-4-carboxamide
CID 115740323
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-ethenylpiperidin-1-yl)methanone
CID 119783247
2-(aminomethyl)-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide
CID 66375870
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone
CID 116585266
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3,5-dimethylphenyl)methanone
CID 116585062
2-(aminomethyl)-N-(3-aminopropyl)-1,3-thiazole-4-carboxamide
CID 66375745
[2-(aminomethyl)-1,3-thiazol-4-yl]-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220790
2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazole-4-carboxamide
CID 115564435
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methylpentan-1-one
CID 116585114

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-2-en-1-one (CID 116585165) is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-2-en-1-one is C=CC(=O)c1csc(CN)n1.
What is the InChIKey of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-2-en-1-one?
The InChIKey is QOBROLHIZLJJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c1-2-6(10)5-4-11-7(3-8)9-5/h2,4H,1,3,8H2.
What are the key properties of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-2-en-1-one?
1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-2-en-1-one has a molecular weight of 168.22 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 116585165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).