3-amino-3-(1,3-thiazol-4-yl)prop-1-en-1-one

C6H6N2OS — CID 91123962

IUPAC3-amino-3-(1,3-thiazol-4-yl)prop-1-en-1-one
SMILESNC(C=C=O)c1cscn1
InChIInChI=1S/C6H6N2OS/c7-5(1-2-9)6-3-10-4-8-6/h1,3-5H,7H2
InChIKeyCVVYINVETQJSIS-UHFFFAOYSA-N
MW154.19 g/mol
LogP0.53
Rot. Bonds2

About 3-amino-3-(1,3-thiazol-4-yl)prop-1-en-1-one

3-amino-3-(1,3-thiazol-4-yl)prop-1-en-1-one (PubChem CID 91123962) has the molecular formula C6H6N2OS and a molecular weight of 154.19 g/mol. Its IUPAC name is 3-amino-3-(1,3-thiazol-4-yl)prop-1-en-1-one.

Molecular Properties

Compound Name3-amino-3-(1,3-thiazol-4-yl)prop-1-en-1-one
PubChem CID91123962
Molecular FormulaC6H6N2OS
Molecular Weight154.19 g/mol
Exact Mass154.02
IUPAC Name3-amino-3-(1,3-thiazol-4-yl)prop-1-en-1-one
SMILESNC(C=C=O)c1cscn1
InChIInChI=1S/C6H6N2OS/c7-5(1-2-9)6-3-10-4-8-6/h1,3-5H,7H2
InChIKeyCVVYINVETQJSIS-UHFFFAOYSA-N
XLogP0.53
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-3-(1,3-thiazol-4-yl)prop-1-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-1-(1,3-thiazol-4-yl)ethanamine
CID 83815268
(1S)-2-methyl-1-(1,3-thiazol-4-yl)propan-1-amine
CID 82416070
1,3-thiazol-4-ylmethanediol
CID 59870088
bis(1,3-thiazol-4-yl)methylhydrazine
CID 130679105
2-fluoro-2-(1,3-thiazol-4-yl)ethanamine
CID 131156691
4-amino-4-(1,3-thiazol-4-yl)butanoic acid
CID 82602298
(3-methyltriazol-4-yl)-(1,3-thiazol-4-yl)methanamine
CID 114688732
ethyl (3R)-3-amino-3-(1,3-thiazol-4-yl)propanoate
CID 104862982
1,2,3-tris(1,3-thiazol-4-yl)propan-1-amine
CID 122628350
(2-methyl-1,3-thiazol-4-yl)-(1,3-thiazol-4-yl)methanamine
CID 130979013
phenyl(1,3-thiazol-4-yl)methanol
CID 78923958
[2-bromo-2-(1,3-thiazol-4-yl)ethyl] formate
CID 174536644

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(1,3-thiazol-4-yl)prop-1-en-1-one?
The IUPAC name of 3-amino-3-(1,3-thiazol-4-yl)prop-1-en-1-one (CID 91123962) is 3-amino-3-(1,3-thiazol-4-yl)prop-1-en-1-one.
What is the SMILES notation for 3-amino-3-(1,3-thiazol-4-yl)prop-1-en-1-one?
The canonical SMILES for 3-amino-3-(1,3-thiazol-4-yl)prop-1-en-1-one is NC(C=C=O)c1cscn1.
What is the InChIKey of 3-amino-3-(1,3-thiazol-4-yl)prop-1-en-1-one?
The InChIKey is CVVYINVETQJSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2OS/c7-5(1-2-9)6-3-10-4-8-6/h1,3-5H,7H2.
What are the key properties of 3-amino-3-(1,3-thiazol-4-yl)prop-1-en-1-one?
3-amino-3-(1,3-thiazol-4-yl)prop-1-en-1-one has a molecular weight of 154.19 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(1,3-thiazol-4-yl)prop-1-en-1-one is sourced from PubChem (CID 91123962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).