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

C14H12FN3O3S — CID 19687362

IUPAC1-(4-fluoro-2-nitrophenyl)-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12FN3O3S/c1-21-13-5-3-2-4-11(13)17-14(22)16-10-7-6-9(15)8-12(10)18(19)20/h2-8H,1H3,(H2,16,17,22)
InChIKeyDPOFAYPUWMWXCU-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.55
Rot. Bonds4

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

1-(4-fluoro-2-nitrophenyl)-3-(2-methoxyphenyl)thiourea (PubChem CID 19687362) has the molecular formula C14H12FN3O3S and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-(4-fluoro-2-nitrophenyl)-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(4-fluoro-2-nitrophenyl)-3-(2-methoxyphenyl)thiourea
PubChem CID19687362
Molecular FormulaC14H12FN3O3S
Molecular Weight321.33 g/mol
Exact Mass321.06
IUPAC Name1-(4-fluoro-2-nitrophenyl)-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12FN3O3S/c1-21-13-5-3-2-4-11(13)17-14(22)16-10-7-6-9(15)8-12(10)18(19)20/h2-8H,1H3,(H2,16,17,22)
InChIKeyDPOFAYPUWMWXCU-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-(4-methoxyphenyl)thiourea
CID 19687360
1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea
CID 19687353
1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 168953674
1-(5-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 168953654
(4-fluoro-2-nitrophenyl)urea
CID 69476086
2,3,4-trifluoro-N-(2-methoxyphenyl)-5-nitrobenzamide
CID 110317070
5-chloro-N-(4-fluoro-2-nitrophenyl)-2-methoxybenzamide
CID 56827700
N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide
CID 86926664
2-(2-methoxyanilino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 26416386
(2-iodophenyl) N-(4-fluoro-2-nitrophenyl)carbamate
CID 134086446
3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896473
N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline
CID 104815786

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-nitrophenyl)-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-(4-fluoro-2-nitrophenyl)-3-(2-methoxyphenyl)thiourea (CID 19687362) is 1-(4-fluoro-2-nitrophenyl)-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(4-fluoro-2-nitrophenyl)-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-(4-fluoro-2-nitrophenyl)-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-fluoro-2-nitrophenyl)-3-(2-methoxyphenyl)thiourea?
The InChIKey is DPOFAYPUWMWXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3S/c1-21-13-5-3-2-4-11(13)17-14(22)16-10-7-6-9(15)8-12(10)18(19)20/h2-8H,1H3,(H2,16,17,22).
What are the key properties of 1-(4-fluoro-2-nitrophenyl)-3-(2-methoxyphenyl)thiourea?
1-(4-fluoro-2-nitrophenyl)-3-(2-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-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 19687362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).