N-[(4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine

C13H14N2OS — CID 2215540

IUPACN-[(4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine
SMILESC=CCOc1ccc(CNc2nccs2)cc1
InChIInChI=1S/C13H14N2OS/c1-2-8-16-12-5-3-11(4-6-12)10-15-13-14-7-9-17-13/h2-7,9H,1,8,10H2,(H,14,15)
InChIKeyBYCMJLUWFHDODS-UHFFFAOYSA-N
MW246.34 g/mol
LogP3.32
Rot. Bonds6

About N-[(4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine

N-[(4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 2215540) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is N-[(4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine
PubChem CID2215540
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC NameN-[(4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine
SMILESC=CCOc1ccc(CNc2nccs2)cc1
InChIInChI=1S/C13H14N2OS/c1-2-8-16-12-5-3-11(4-6-12)10-15-13-14-7-9-17-13/h2-7,9H,1,8,10H2,(H,14,15)
InChIKeyBYCMJLUWFHDODS-UHFFFAOYSA-N
XLogP3.32
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[(4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine (CID 2215540) is N-[(4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[(4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine is C=CCOc1ccc(CNc2nccs2)cc1.
What is the InChIKey of N-[(4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine?
The InChIKey is BYCMJLUWFHDODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-2-8-16-12-5-3-11(4-6-12)10-15-13-14-7-9-17-13/h2-7,9H,1,8,10H2,(H,14,15).
What are the key properties of N-[(4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine?
N-[(4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 246.34 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 2215540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).