N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperidine-1-carbothioamide

C21H23N3O3S — CID 135873991

IUPACN-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperidine-1-carbothioamide
SMILESOc1ccc(C2C/C(=N\NC(=S)N3CCCCC3)c3ccc(O)cc3O2)cc1
InChIInChI=1S/C21H23N3O3S/c25-15-6-4-14(5-7-15)19-13-18(17-9-8-16(26)12-20(17)27-19)22-23-21(28)24-10-2-1-3-11-24/h4-9,12,19,25-26H,1-3,10-11,13H2,(H,23,28)/b22-18+
InChIKeyYDZRTDAYXQJTRS-RELWKKBWSA-N
MW397.50 g/mol
LogP3.69
Rot. Bonds2

About N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperidine-1-carbothioamide

N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperidine-1-carbothioamide (PubChem CID 135873991) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperidine-1-carbothioamide
PubChem CID135873991
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperidine-1-carbothioamide
SMILESOc1ccc(C2C/C(=N\NC(=S)N3CCCCC3)c3ccc(O)cc3O2)cc1
InChIInChI=1S/C21H23N3O3S/c25-15-6-4-14(5-7-15)19-13-18(17-9-8-16(26)12-20(17)27-19)22-23-21(28)24-10-2-1-3-11-24/h4-9,12,19,25-26H,1-3,10-11,13H2,(H,23,28)/b22-18+
InChIKeyYDZRTDAYXQJTRS-RELWKKBWSA-N
XLogP3.69
TPSA77.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]piperidine-1-carbothioamide?
The IUPAC name of N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperidine-1-carbothioamide (CID 135873991) is N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperidine-1-carbothioamide.
What is the SMILES notation for N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperidine-1-carbothioamide?
The canonical SMILES for N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperidine-1-carbothioamide is Oc1ccc(C2C/C(=N\NC(=S)N3CCCCC3)c3ccc(O)cc3O2)cc1.
What is the InChIKey of N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperidine-1-carbothioamide?
The InChIKey is YDZRTDAYXQJTRS-RELWKKBWSA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-15-6-4-14(5-7-15)19-13-18(17-9-8-16(26)12-20(17)27-19)22-23-21(28)24-10-2-1-3-11-24/h4-9,12,19,25-26H,1-3,10-11,13H2,(H,23,28)/b22-18+.
What are the key properties of N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperidine-1-carbothioamide?
N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperidine-1-carbothioamide has a molecular weight of 397.50 g/mol, XLogP of 3.69, 2 rotatable bonds, 3 hydrogen bond donors, and 5 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]piperidine-1-carbothioamide is sourced from PubChem (CID 135873991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).