1-tert-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea

C20H23N3O3S — CID 135873988

IUPAC1-tert-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea
SMILESCC(C)(C)NC(=S)N/N=C1\CC(c2ccc(O)cc2)Oc2cc(O)ccc21
InChIInChI=1S/C20H23N3O3S/c1-20(2,3)21-19(27)23-22-16-11-17(12-4-6-13(24)7-5-12)26-18-10-14(25)8-9-15(16)18/h4-10,17,24-25H,11H2,1-3H3,(H2,21,23,27)/b22-16+
InChIKeyJJILZLRAFKYFGH-CJLVFECKSA-N
MW385.49 g/mol
LogP3.59
Rot. Bonds2

About 1-tert-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea

1-tert-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea (PubChem CID 135873988) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea
PubChem CID135873988
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name1-tert-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea
SMILESCC(C)(C)NC(=S)N/N=C1\CC(c2ccc(O)cc2)Oc2cc(O)ccc21
InChIInChI=1S/C20H23N3O3S/c1-20(2,3)21-19(27)23-22-16-11-17(12-4-6-13(24)7-5-12)26-18-10-14(25)8-9-15(16)18/h4-10,17,24-25H,11H2,1-3H3,(H2,21,23,27)/b22-16+
InChIKeyJJILZLRAFKYFGH-CJLVFECKSA-N
XLogP3.59
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.59
H-Bond Donors ≤ 54
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 1-tert-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea (CID 135873988) is 1-tert-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea is CC(C)(C)NC(=S)N/N=C1\CC(c2ccc(O)cc2)Oc2cc(O)ccc21.
What is the InChIKey of 1-tert-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea?
The InChIKey is JJILZLRAFKYFGH-CJLVFECKSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-20(2,3)21-19(27)23-22-16-11-17(12-4-6-13(24)7-5-12)26-18-10-14(25)8-9-15(16)18/h4-10,17,24-25H,11H2,1-3H3,(H2,21,23,27)/b22-16+.
What are the key properties of 1-tert-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea?
1-tert-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea has a molecular weight of 385.49 g/mol, XLogP of 3.59, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea is sourced from PubChem (CID 135873988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).