1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea

C13H10FN3O3S — CID 168953653

IUPAC1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2ccc(F)cc2O)cc1
InChIInChI=1S/C13H10FN3O3S/c14-8-1-6-11(12(18)7-8)16-13(21)15-9-2-4-10(5-3-9)17(19)20/h1-7,18H,(H2,15,16,21)
InChIKeyJWRSYLVVUJOCLY-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.25
Rot. Bonds3

About 1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea

1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea (PubChem CID 168953653) has the molecular formula C13H10FN3O3S and a molecular weight of 307.31 g/mol. Its IUPAC name is 1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea
PubChem CID168953653
Molecular FormulaC13H10FN3O3S
Molecular Weight307.31 g/mol
Exact Mass307.04
IUPAC Name1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2ccc(F)cc2O)cc1
InChIInChI=1S/C13H10FN3O3S/c14-8-1-6-11(12(18)7-8)16-13(21)15-9-2-4-10(5-3-9)17(19)20/h1-7,18H,(H2,15,16,21)
InChIKeyJWRSYLVVUJOCLY-UHFFFAOYSA-N
XLogP3.25
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.25
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

1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 168953674
1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
CID 832896
1-(5-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 168953654
1-(4-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea
CID 19687360
1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea
CID 2956868
1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 2955660
1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687520
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
2,4-difluoro-N-(2-hydroxy-4-nitrophenyl)benzamide
CID 108808620
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
4-[(4-nitrophenyl)carbamothioylamino]benzamide
CID 2956829
2-amino-5-fluoro-N-(4-nitrophenyl)benzamide
CID 43245709

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea (CID 168953653) is 1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea is O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(F)cc2O)cc1.
What is the InChIKey of 1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea?
The InChIKey is JWRSYLVVUJOCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O3S/c14-8-1-6-11(12(18)7-8)16-13(21)15-9-2-4-10(5-3-9)17(19)20/h1-7,18H,(H2,15,16,21).
What are the key properties of 1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea?
1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea has a molecular weight of 307.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 168953653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).