(E)-N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide;molecular hydrogen

C15H18N2O2S — CID 153363158

IUPAC(E)-N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide;molecular hydrogen
SMILESCOc1ccc(/C=C/C(=O)NC2CC(N=C=S)C2)cc1.[H][H]
InChIInChI=1S/C15H16N2O2S.H2/c1-19-14-5-2-11(3-6-14)4-7-15(18)17-13-8-12(9-13)16-10-20;/h2-7,12-13H,8-9H2,1H3,(H,17,18);1H/b7-4+;
InChIKeyLTFCAUNYPGFQOS-KQGICBIGSA-N
MW290.39 g/mol
LogP2.70
Rot. Bonds5

About (E)-N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide;molecular hydrogen

(E)-N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide;molecular hydrogen (PubChem CID 153363158) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is (E)-N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide;molecular hydrogen.

Molecular Properties

Compound Name(E)-N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide;molecular hydrogen
PubChem CID153363158
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name(E)-N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide;molecular hydrogen
SMILESCOc1ccc(/C=C/C(=O)NC2CC(N=C=S)C2)cc1.[H][H]
InChIInChI=1S/C15H16N2O2S.H2/c1-19-14-5-2-11(3-6-14)4-7-15(18)17-13-8-12(9-13)16-10-20;/h2-7,12-13H,8-9H2,1H3,(H,17,18);1H/b7-4+;
InChIKeyLTFCAUNYPGFQOS-KQGICBIGSA-N
XLogP2.70
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide;molecular hydrogen?
The IUPAC name of (E)-N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide;molecular hydrogen (CID 153363158) is (E)-N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide;molecular hydrogen.
What is the SMILES notation for (E)-N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide;molecular hydrogen?
The canonical SMILES for (E)-N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide;molecular hydrogen is COc1ccc(/C=C/C(=O)NC2CC(N=C=S)C2)cc1.[H][H].
What is the InChIKey of (E)-N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide;molecular hydrogen?
The InChIKey is LTFCAUNYPGFQOS-KQGICBIGSA-N. The full InChI is InChI=1S/C15H16N2O2S.H2/c1-19-14-5-2-11(3-6-14)4-7-15(18)17-13-8-12(9-13)16-10-20;/h2-7,12-13H,8-9H2,1H3,(H,17,18);1H/b7-4+;.
What are the key properties of (E)-N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide;molecular hydrogen?
(E)-N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide;molecular hydrogen has a molecular weight of 290.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide;molecular hydrogen is sourced from PubChem (CID 153363158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).