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

C21H24N4O3S — CID 135873997

IUPACN-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)N/N=C2\CC(c3ccc(O)cc3)Oc3cc(O)ccc32)CC1
InChIInChI=1S/C21H24N4O3S/c1-24-8-10-25(11-9-24)21(29)23-22-18-13-19(14-2-4-15(26)5-3-14)28-20-12-16(27)6-7-17(18)20/h2-7,12,19,26-27H,8-11,13H2,1H3,(H,23,29)/b22-18+
InChIKeyVJPGOKFICUBXAM-RELWKKBWSA-N
MW412.52 g/mol
LogP2.45
Rot. Bonds2

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

N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-4-methylpiperazine-1-carbothioamide (PubChem CID 135873997) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-4-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-4-methylpiperazine-1-carbothioamide
PubChem CID135873997
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)N/N=C2\CC(c3ccc(O)cc3)Oc3cc(O)ccc32)CC1
InChIInChI=1S/C21H24N4O3S/c1-24-8-10-25(11-9-24)21(29)23-22-18-13-19(14-2-4-15(26)5-3-14)28-20-12-16(27)6-7-17(18)20/h2-7,12,19,26-27H,8-11,13H2,1H3,(H,23,29)/b22-18+
InChIKeyVJPGOKFICUBXAM-RELWKKBWSA-N
XLogP2.45
TPSA80.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.45
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]-4-methylpiperazine-1-carbothioamide?
The IUPAC name of N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-4-methylpiperazine-1-carbothioamide (CID 135873997) is N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-4-methylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-4-methylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-4-methylpiperazine-1-carbothioamide is CN1CCN(C(=S)N/N=C2\CC(c3ccc(O)cc3)Oc3cc(O)ccc32)CC1.
What is the InChIKey of N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-4-methylpiperazine-1-carbothioamide?
The InChIKey is VJPGOKFICUBXAM-RELWKKBWSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-24-8-10-25(11-9-24)21(29)23-22-18-13-19(14-2-4-15(26)5-3-14)28-20-12-16(27)6-7-17(18)20/h2-7,12,19,26-27H,8-11,13H2,1H3,(H,23,29)/b22-18+.
What are the key properties of N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-4-methylpiperazine-1-carbothioamide?
N-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-4-methylpiperazine-1-carbothioamide has a molecular weight of 412.52 g/mol, XLogP of 2.45, 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]-4-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 135873997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).