2,4-dihydroxy-N-(2-hydroxy-4-nitrophenyl)benzenecarbothioamide

C13H10N2O5S — CID 135513869

IUPAC2,4-dihydroxy-N-(2-hydroxy-4-nitrophenyl)benzenecarbothioamide
SMILESO=[N+]([O-])c1ccc(NC(=S)c2ccc(O)cc2O)c(O)c1
InChIInChI=1S/C13H10N2O5S/c16-8-2-3-9(11(17)6-8)13(21)14-10-4-1-7(15(19)20)5-12(10)18/h1-6,16-18H,(H,14,21)
InChIKeyFCSVYVZPQGWGJR-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.50
Rot. Bonds3

About 2,4-dihydroxy-N-(2-hydroxy-4-nitrophenyl)benzenecarbothioamide

2,4-dihydroxy-N-(2-hydroxy-4-nitrophenyl)benzenecarbothioamide (PubChem CID 135513869) has the molecular formula C13H10N2O5S and a molecular weight of 306.30 g/mol. Its IUPAC name is 2,4-dihydroxy-N-(2-hydroxy-4-nitrophenyl)benzenecarbothioamide.

Molecular Properties

Compound Name2,4-dihydroxy-N-(2-hydroxy-4-nitrophenyl)benzenecarbothioamide
PubChem CID135513869
Molecular FormulaC13H10N2O5S
Molecular Weight306.30 g/mol
Exact Mass306.03
IUPAC Name2,4-dihydroxy-N-(2-hydroxy-4-nitrophenyl)benzenecarbothioamide
SMILESO=[N+]([O-])c1ccc(NC(=S)c2ccc(O)cc2O)c(O)c1
InChIInChI=1S/C13H10N2O5S/c16-8-2-3-9(11(17)6-8)13(21)14-10-4-1-7(15(19)20)5-12(10)18/h1-6,16-18H,(H,14,21)
InChIKeyFCSVYVZPQGWGJR-UHFFFAOYSA-N
XLogP2.50
TPSA115.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

4-bromo-2-hydroxy-N-(2-hydroxy-4-nitrophenyl)benzamide
CID 107745262
N-(2-hydroxy-4-nitrophenyl)-2-(4-hydroxyphenyl)acetamide
CID 107745071
2-hydroxy-4-nitro-N-(4-nitrophenyl)benzamide
CID 18931505
(E)-N-(2-hydroxy-4-nitrophenyl)but-2-enamide
CID 107743856
N-(2-hydroxy-4-nitrophenyl)cyclooctanecarboxamide
CID 107745413
N-(2,4-difluorophenyl)-2,4-dihydroxybenzenecarbothioamide
CID 135433828
2,4-dihydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4686004
2,4-difluoro-N-(2-hydroxy-4-nitrophenyl)benzamide
CID 108808620
(2-hydroxy-4-nitrophenyl)cyanamide
CID 107857211
5-amino-2-bromo-N-(2-hydroxy-4-nitrophenyl)benzamide
CID 107744382
1-(2-hydroxy-4-nitrophenyl)-3-pyridin-2-ylthiourea
CID 141486906
1-amino-N-(2-hydroxy-4-nitrophenyl)cyclopropane-1-carboxamide
CID 107744191

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-N-(2-hydroxy-4-nitrophenyl)benzenecarbothioamide?
The IUPAC name of 2,4-dihydroxy-N-(2-hydroxy-4-nitrophenyl)benzenecarbothioamide (CID 135513869) is 2,4-dihydroxy-N-(2-hydroxy-4-nitrophenyl)benzenecarbothioamide.
What is the SMILES notation for 2,4-dihydroxy-N-(2-hydroxy-4-nitrophenyl)benzenecarbothioamide?
The canonical SMILES for 2,4-dihydroxy-N-(2-hydroxy-4-nitrophenyl)benzenecarbothioamide is O=[N+]([O-])c1ccc(NC(=S)c2ccc(O)cc2O)c(O)c1.
What is the InChIKey of 2,4-dihydroxy-N-(2-hydroxy-4-nitrophenyl)benzenecarbothioamide?
The InChIKey is FCSVYVZPQGWGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5S/c16-8-2-3-9(11(17)6-8)13(21)14-10-4-1-7(15(19)20)5-12(10)18/h1-6,16-18H,(H,14,21).
What are the key properties of 2,4-dihydroxy-N-(2-hydroxy-4-nitrophenyl)benzenecarbothioamide?
2,4-dihydroxy-N-(2-hydroxy-4-nitrophenyl)benzenecarbothioamide has a molecular weight of 306.30 g/mol, XLogP of 2.50, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-N-(2-hydroxy-4-nitrophenyl)benzenecarbothioamide is sourced from PubChem (CID 135513869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).