1,3-bis(4-hydroxyphenyl)thiourea

C13H12N2O2S — CID 805412

IUPAC1,3-bis(4-hydroxyphenyl)thiourea
SMILESOc1ccc(NC(=S)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C13H12N2O2S/c16-11-5-1-9(2-6-11)14-13(18)15-10-3-7-12(17)8-4-10/h1-8,16-17H,(H2,14,15,18)
InChIKeyOXQMYTLVQRRPJB-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.91
Rot. Bonds2

About 1,3-bis(4-hydroxyphenyl)thiourea

1,3-bis(4-hydroxyphenyl)thiourea (PubChem CID 805412) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 1,3-bis(4-hydroxyphenyl)thiourea.

Molecular Properties

Compound Name1,3-bis(4-hydroxyphenyl)thiourea
PubChem CID805412
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name1,3-bis(4-hydroxyphenyl)thiourea
SMILESOc1ccc(NC(=S)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C13H12N2O2S/c16-11-5-1-9(2-6-11)14-13(18)15-10-3-7-12(17)8-4-10/h1-8,16-17H,(H2,14,15,18)
InChIKeyOXQMYTLVQRRPJB-UHFFFAOYSA-N
XLogP2.91
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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(4-hydroxyphenyl)thiourea?
The IUPAC name of 1,3-bis(4-hydroxyphenyl)thiourea (CID 805412) is 1,3-bis(4-hydroxyphenyl)thiourea.
What is the SMILES notation for 1,3-bis(4-hydroxyphenyl)thiourea?
The canonical SMILES for 1,3-bis(4-hydroxyphenyl)thiourea is Oc1ccc(NC(=S)Nc2ccc(O)cc2)cc1.
What is the InChIKey of 1,3-bis(4-hydroxyphenyl)thiourea?
The InChIKey is OXQMYTLVQRRPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c16-11-5-1-9(2-6-11)14-13(18)15-10-3-7-12(17)8-4-10/h1-8,16-17H,(H2,14,15,18).
What are the key properties of 1,3-bis(4-hydroxyphenyl)thiourea?
1,3-bis(4-hydroxyphenyl)thiourea has a molecular weight of 260.32 g/mol, XLogP of 2.91, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-hydroxyphenyl)thiourea is sourced from PubChem (CID 805412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).