1-(2-hydroxy-5-nitrophenyl)-3-phenylthiourea

C13H11N3O3S — CID 3116400

IUPAC1-(2-hydroxy-5-nitrophenyl)-3-phenylthiourea
SMILESO=[N+]([O-])c1ccc(O)c(NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C13H11N3O3S/c17-12-7-6-10(16(18)19)8-11(12)15-13(20)14-9-4-2-1-3-5-9/h1-8,17H,(H2,14,15,20)
InChIKeyZKFLJXAZHSLWDS-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.11
Rot. Bonds3

About 1-(2-hydroxy-5-nitrophenyl)-3-phenylthiourea

1-(2-hydroxy-5-nitrophenyl)-3-phenylthiourea (PubChem CID 3116400) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 1-(2-hydroxy-5-nitrophenyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(2-hydroxy-5-nitrophenyl)-3-phenylthiourea
PubChem CID3116400
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name1-(2-hydroxy-5-nitrophenyl)-3-phenylthiourea
SMILESO=[N+]([O-])c1ccc(O)c(NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C13H11N3O3S/c17-12-7-6-10(16(18)19)8-11(12)15-13(20)14-9-4-2-1-3-5-9/h1-8,17H,(H2,14,15,20)
InChIKeyZKFLJXAZHSLWDS-UHFFFAOYSA-N
XLogP3.11
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-Hydroxyphenyl)-N'-phenylthiourea
CID 703638
1-(2-Hydroxy-3-nitro-phenyl)-3-phenyl-urea
CID 11414633
Acetamide, N-(2-hydroxy-5-nitrophenyl)-
CID 3292867
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]cyclopropanecarboxamide
CID 3875514
1,3-Bis(4-hydroxyphenyl)thiourea
CID 805412
1-(2-Hydroxy-5-nitro-phenyl)-3-phenyl-urea
CID 11818139
1-(2-Methoxy-5-nitrophenyl)-3-phenylthiourea
CID 792302
Carbanilide, 2-hydroxythio-
CID 703642
1-(4-Methoxyphenyl)-3-(3-nitrophenyl)thiourea
CID 976347
1-(2-Methoxy-5-nitrophenyl)-2-thiourea
CID 2759603
N-(4-hydroxyphenyl)-N'-(4-nitrophenyl)urea
CID 5324383
1-(2-Hydroxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13642418

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-nitrophenyl)-3-phenylthiourea?
The IUPAC name of 1-(2-hydroxy-5-nitrophenyl)-3-phenylthiourea (CID 3116400) is 1-(2-hydroxy-5-nitrophenyl)-3-phenylthiourea.
What is the SMILES notation for 1-(2-hydroxy-5-nitrophenyl)-3-phenylthiourea?
The canonical SMILES for 1-(2-hydroxy-5-nitrophenyl)-3-phenylthiourea is O=[N+]([O-])c1ccc(O)c(NC(=S)Nc2ccccc2)c1.
What is the InChIKey of 1-(2-hydroxy-5-nitrophenyl)-3-phenylthiourea?
The InChIKey is ZKFLJXAZHSLWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c17-12-7-6-10(16(18)19)8-11(12)15-13(20)14-9-4-2-1-3-5-9/h1-8,17H,(H2,14,15,20).
What are the key properties of 1-(2-hydroxy-5-nitrophenyl)-3-phenylthiourea?
1-(2-hydroxy-5-nitrophenyl)-3-phenylthiourea has a molecular weight of 289.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-nitrophenyl)-3-phenylthiourea is sourced from PubChem (CID 3116400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).