5-(ethylamino)-3-(4-isothiocyanatophenyl)-4-methylchromen-2-one

C19H16N2O2S — CID 153430081

IUPAC5-(ethylamino)-3-(4-isothiocyanatophenyl)-4-methylchromen-2-one
SMILESCCNc1cccc2oc(=O)c(-c3ccc(N=C=S)cc3)c(C)c12
InChIInChI=1S/C19H16N2O2S/c1-3-20-15-5-4-6-16-18(15)12(2)17(19(22)23-16)13-7-9-14(10-8-13)21-11-24/h4-10,20H,3H2,1-2H3
InChIKeyRGMZNJQVLRMXBR-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.93
Rot. Bonds4

About 5-(ethylamino)-3-(4-isothiocyanatophenyl)-4-methylchromen-2-one

5-(ethylamino)-3-(4-isothiocyanatophenyl)-4-methylchromen-2-one (PubChem CID 153430081) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 5-(ethylamino)-3-(4-isothiocyanatophenyl)-4-methylchromen-2-one.

Molecular Properties

Compound Name5-(ethylamino)-3-(4-isothiocyanatophenyl)-4-methylchromen-2-one
PubChem CID153430081
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name5-(ethylamino)-3-(4-isothiocyanatophenyl)-4-methylchromen-2-one
SMILESCCNc1cccc2oc(=O)c(-c3ccc(N=C=S)cc3)c(C)c12
InChIInChI=1S/C19H16N2O2S/c1-3-20-15-5-4-6-16-18(15)12(2)17(19(22)23-16)13-7-9-14(10-8-13)21-11-24/h4-10,20H,3H2,1-2H3
InChIKeyRGMZNJQVLRMXBR-UHFFFAOYSA-N
XLogP4.93
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(ethylamino)-3-(4-isothiocyanatophenyl)-4-methylchromen-2-one?
The IUPAC name of 5-(ethylamino)-3-(4-isothiocyanatophenyl)-4-methylchromen-2-one (CID 153430081) is 5-(ethylamino)-3-(4-isothiocyanatophenyl)-4-methylchromen-2-one.
What is the SMILES notation for 5-(ethylamino)-3-(4-isothiocyanatophenyl)-4-methylchromen-2-one?
The canonical SMILES for 5-(ethylamino)-3-(4-isothiocyanatophenyl)-4-methylchromen-2-one is CCNc1cccc2oc(=O)c(-c3ccc(N=C=S)cc3)c(C)c12.
What is the InChIKey of 5-(ethylamino)-3-(4-isothiocyanatophenyl)-4-methylchromen-2-one?
The InChIKey is RGMZNJQVLRMXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-3-20-15-5-4-6-16-18(15)12(2)17(19(22)23-16)13-7-9-14(10-8-13)21-11-24/h4-10,20H,3H2,1-2H3.
What are the key properties of 5-(ethylamino)-3-(4-isothiocyanatophenyl)-4-methylchromen-2-one?
5-(ethylamino)-3-(4-isothiocyanatophenyl)-4-methylchromen-2-one has a molecular weight of 336.42 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylamino)-3-(4-isothiocyanatophenyl)-4-methylchromen-2-one is sourced from PubChem (CID 153430081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).