[[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea

C14H13N3O2S — CID 3958079

IUPAC[[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea
SMILESNC(=S)NN=C(c1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C14H13N3O2S/c15-14(20)17-16-13(9-4-2-1-3-5-9)11-7-6-10(18)8-12(11)19/h1-8,18-19H,(H3,15,17,20)
InChIKeyFHRDXNKKAKKBED-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.68
Rot. Bonds3

About [[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea

[[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea (PubChem CID 3958079) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is [[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea.

Molecular Properties

Compound Name[[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea
PubChem CID3958079
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name[[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea
SMILESNC(=S)NN=C(c1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C14H13N3O2S/c15-14(20)17-16-13(9-4-2-1-3-5-9)11-7-6-10(18)8-12(11)19/h1-8,18-19H,(H3,15,17,20)
InChIKeyFHRDXNKKAKKBED-UHFFFAOYSA-N
XLogP1.68
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 [[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea?
The IUPAC name of [[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea (CID 3958079) is [[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea.
What is the SMILES notation for [[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea?
The canonical SMILES for [[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea is NC(=S)NN=C(c1ccccc1)c1ccc(O)cc1O.
What is the InChIKey of [[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea?
The InChIKey is FHRDXNKKAKKBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c15-14(20)17-16-13(9-4-2-1-3-5-9)11-7-6-10(18)8-12(11)19/h1-8,18-19H,(H3,15,17,20).
What are the key properties of [[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea?
[[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea has a molecular weight of 287.34 g/mol, XLogP of 1.68, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea is sourced from PubChem (CID 3958079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).