1,3-bis[(E)-(4-hydroxyphenyl)methylideneamino]thiourea

C15H14N4O2S — CID 135460538

IUPAC1,3-bis[(E)-(4-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccc(/C=N/NC(=S)N/N=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C15H14N4O2S/c20-13-5-1-11(2-6-13)9-16-18-15(22)19-17-10-12-3-7-14(21)8-4-12/h1-10,20-21H,(H2,18,19,22)/b16-9+,17-10+
InChIKeyUHYBPVHQQAQPBP-CZCYGEDCSA-N
MW314.37 g/mol
LogP1.93
Rot. Bonds4

About 1,3-bis[(E)-(4-hydroxyphenyl)methylideneamino]thiourea

1,3-bis[(E)-(4-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135460538) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1,3-bis[(E)-(4-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1,3-bis[(E)-(4-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135460538
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name1,3-bis[(E)-(4-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccc(/C=N/NC(=S)N/N=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C15H14N4O2S/c20-13-5-1-11(2-6-13)9-16-18-15(22)19-17-10-12-3-7-14(21)8-4-12/h1-10,20-21H,(H2,18,19,22)/b16-9+,17-10+
InChIKeyUHYBPVHQQAQPBP-CZCYGEDCSA-N
XLogP1.93
TPSA89.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.93
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 1,3-bis[(E)-(4-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1,3-bis[(E)-(4-hydroxyphenyl)methylideneamino]thiourea (CID 135460538) is 1,3-bis[(E)-(4-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1,3-bis[(E)-(4-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1,3-bis[(E)-(4-hydroxyphenyl)methylideneamino]thiourea is Oc1ccc(/C=N/NC(=S)N/N=C/c2ccc(O)cc2)cc1.
What is the InChIKey of 1,3-bis[(E)-(4-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is UHYBPVHQQAQPBP-CZCYGEDCSA-N. The full InChI is InChI=1S/C15H14N4O2S/c20-13-5-1-11(2-6-13)9-16-18-15(22)19-17-10-12-3-7-14(21)8-4-12/h1-10,20-21H,(H2,18,19,22)/b16-9+,17-10+.
What are the key properties of 1,3-bis[(E)-(4-hydroxyphenyl)methylideneamino]thiourea?
1,3-bis[(E)-(4-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 314.37 g/mol, XLogP of 1.93, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-(4-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135460538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).