N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]morpholine-4-carbothioamide

C20H21N3O4S — CID 135873998

IUPACN-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]morpholine-4-carbothioamide
SMILESOc1ccc(C2C/C(=N\NC(=S)N3CCOCC3)c3ccc(O)cc3O2)cc1
InChIInChI=1S/C20H21N3O4S/c24-14-3-1-13(2-4-14)18-12-17(16-6-5-15(25)11-19(16)27-18)21-22-20(28)23-7-9-26-10-8-23/h1-6,11,18,24-25H,7-10,12H2,(H,22,28)/b21-17+
InChIKeyLIKCDJXTVSHTFH-HEHNFIMWSA-N
MW399.47 g/mol
LogP2.53
Rot. Bonds2

About N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]morpholine-4-carbothioamide

N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]morpholine-4-carbothioamide (PubChem CID 135873998) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]morpholine-4-carbothioamide
PubChem CID135873998
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]morpholine-4-carbothioamide
SMILESOc1ccc(C2C/C(=N\NC(=S)N3CCOCC3)c3ccc(O)cc3O2)cc1
InChIInChI=1S/C20H21N3O4S/c24-14-3-1-13(2-4-14)18-12-17(16-6-5-15(25)11-19(16)27-18)21-22-20(28)23-7-9-26-10-8-23/h1-6,11,18,24-25H,7-10,12H2,(H,22,28)/b21-17+
InChIKeyLIKCDJXTVSHTFH-HEHNFIMWSA-N
XLogP2.53
TPSA86.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]morpholine-4-carbothioamide?
The IUPAC name of N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]morpholine-4-carbothioamide (CID 135873998) is N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]morpholine-4-carbothioamide.
What is the SMILES notation for N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]morpholine-4-carbothioamide?
The canonical SMILES for N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]morpholine-4-carbothioamide is Oc1ccc(C2C/C(=N\NC(=S)N3CCOCC3)c3ccc(O)cc3O2)cc1.
What is the InChIKey of N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]morpholine-4-carbothioamide?
The InChIKey is LIKCDJXTVSHTFH-HEHNFIMWSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-14-3-1-13(2-4-14)18-12-17(16-6-5-15(25)11-19(16)27-18)21-22-20(28)23-7-9-26-10-8-23/h1-6,11,18,24-25H,7-10,12H2,(H,22,28)/b21-17+.
What are the key properties of N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]morpholine-4-carbothioamide?
N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]morpholine-4-carbothioamide has a molecular weight of 399.47 g/mol, XLogP of 2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]morpholine-4-carbothioamide is sourced from PubChem (CID 135873998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).