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

C20H22N4O3S — CID 135873992

IUPACN-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperazine-1-carbothioamide
SMILESOc1ccc(C2C/C(=N\NC(=S)N3CCNCC3)c3ccc(O)cc3O2)cc1
InChIInChI=1S/C20H22N4O3S/c25-14-3-1-13(2-4-14)18-12-17(16-6-5-15(26)11-19(16)27-18)22-23-20(28)24-9-7-21-8-10-24/h1-6,11,18,21,25-26H,7-10,12H2,(H,23,28)/b22-17+
InChIKeyGQFVRDJPNSQWDN-OQKWZONESA-N
MW398.49 g/mol
LogP2.11
Rot. Bonds2

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

N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperazine-1-carbothioamide (PubChem CID 135873992) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperazine-1-carbothioamide
PubChem CID135873992
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperazine-1-carbothioamide
SMILESOc1ccc(C2C/C(=N\NC(=S)N3CCNCC3)c3ccc(O)cc3O2)cc1
InChIInChI=1S/C20H22N4O3S/c25-14-3-1-13(2-4-14)18-12-17(16-6-5-15(26)11-19(16)27-18)22-23-20(28)24-9-7-21-8-10-24/h1-6,11,18,21,25-26H,7-10,12H2,(H,23,28)/b22-17+
InChIKeyGQFVRDJPNSQWDN-OQKWZONESA-N
XLogP2.11
TPSA89.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.11
H-Bond Donors ≤ 54
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]piperazine-1-carbothioamide?
The IUPAC name of N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperazine-1-carbothioamide (CID 135873992) is N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperazine-1-carbothioamide.
What is the SMILES notation for N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperazine-1-carbothioamide?
The canonical SMILES for N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperazine-1-carbothioamide is Oc1ccc(C2C/C(=N\NC(=S)N3CCNCC3)c3ccc(O)cc3O2)cc1.
What is the InChIKey of N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperazine-1-carbothioamide?
The InChIKey is GQFVRDJPNSQWDN-OQKWZONESA-N. The full InChI is InChI=1S/C20H22N4O3S/c25-14-3-1-13(2-4-14)18-12-17(16-6-5-15(26)11-19(16)27-18)22-23-20(28)24-9-7-21-8-10-24/h1-6,11,18,21,25-26H,7-10,12H2,(H,23,28)/b22-17+.
What are the key properties of N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperazine-1-carbothioamide?
N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]piperazine-1-carbothioamide has a molecular weight of 398.49 g/mol, XLogP of 2.11, 2 rotatable bonds, 4 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]piperazine-1-carbothioamide is sourced from PubChem (CID 135873992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).