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

C14H12FN3O3S — CID 19687360

IUPAC1-(4-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12FN3O3S/c1-21-11-5-3-10(4-6-11)16-14(22)17-12-7-2-9(15)8-13(12)18(19)20/h2-8H,1H3,(H2,16,17,22)
InChIKeyLNDRGQKIMPJZAZ-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.55
Rot. Bonds4

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

1-(4-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea (PubChem CID 19687360) has the molecular formula C14H12FN3O3S and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-(4-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(4-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea
PubChem CID19687360
Molecular FormulaC14H12FN3O3S
Molecular Weight321.33 g/mol
Exact Mass321.06
IUPAC Name1-(4-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12FN3O3S/c1-21-11-5-3-10(4-6-11)16-14(22)17-12-7-2-9(15)8-13(12)18(19)20/h2-8H,1H3,(H2,16,17,22)
InChIKeyLNDRGQKIMPJZAZ-UHFFFAOYSA-N
XLogP3.55
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-nitrophenyl)-3-(2-methoxyphenyl)thiourea
CID 19687362
1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea
CID 19687353
1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea
CID 17299742
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea
CID 2797798
5-fluoro-N-(4-methoxyphenyl)-2-nitroaniline
CID 18994149
1-(4-fluoro-2-nitrophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19687409
(E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6234632
1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 2955660
1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea
CID 168953653
1-(4-fluorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 25047618
1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea
CID 971658

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-(4-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea (CID 19687360) is 1-(4-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(4-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-(4-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2ccc(F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea?
The InChIKey is LNDRGQKIMPJZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3S/c1-21-11-5-3-10(4-6-11)16-14(22)17-12-7-2-9(15)8-13(12)18(19)20/h2-8H,1H3,(H2,16,17,22).
What are the key properties of 1-(4-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea?
1-(4-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea has a molecular weight of 321.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 19687360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).