1-(2,5-difluorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea

C19H13F2N3O3S — CID 18431163

IUPAC1-(2,5-difluorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea
SMILESO=C(Nc1cc(F)ccc1F)Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13F2N3O3S/c20-12-5-10-15(21)17(11-12)23-19(25)22-16-3-1-2-4-18(16)28-14-8-6-13(7-9-14)24(26)27/h1-11H,(H2,22,23,25)
InChIKeyLAYOHRDRDJJBLN-UHFFFAOYSA-N
MW401.39 g/mol
LogP5.67
Rot. Bonds5

About 1-(2,5-difluorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea

1-(2,5-difluorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea (PubChem CID 18431163) has the molecular formula C19H13F2N3O3S and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea
PubChem CID18431163
Molecular FormulaC19H13F2N3O3S
Molecular Weight401.39 g/mol
Exact Mass401.06
IUPAC Name1-(2,5-difluorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea
SMILESO=C(Nc1cc(F)ccc1F)Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13F2N3O3S/c20-12-5-10-15(21)17(11-12)23-19(25)22-16-3-1-2-4-18(16)28-14-8-6-13(7-9-14)24(26)27/h1-11H,(H2,22,23,25)
InChIKeyLAYOHRDRDJJBLN-UHFFFAOYSA-N
XLogP5.67
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.67
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'}

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Related Compounds

1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea
CID 18431132
1-(2,4-difluorophenyl)-3-[2-(2,4-dinitrophenyl)sulfanylphenyl]urea
CID 3386859
N-(2,5-difluorophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 26360934
N-(4-nitrophenyl)-N'-(2-phenylsulfanylphenyl)oxamide
CID 108513105
N-[2-(4-fluorophenyl)sulfanylphenyl]acetamide
CID 58015270
2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide
CID 61042259
(2R)-N-(2-fluoro-5-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 1343901
N-(2,4-difluorophenyl)-3-(4-nitrophenyl)sulfanylbenzamide
CID 70867918
1-(2,5-difluorophenyl)-3-(2-ethylphenyl)urea
CID 6465020
N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1299111
[5-fluoro-2-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63813424
N-(2-chloro-5-nitrophenyl)-N'-(2,5-difluorophenyl)oxamide
CID 108513618

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea (CID 18431163) is 1-(2,5-difluorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea is O=C(Nc1cc(F)ccc1F)Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea?
The InChIKey is LAYOHRDRDJJBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3O3S/c20-12-5-10-15(21)17(11-12)23-19(25)22-16-3-1-2-4-18(16)28-14-8-6-13(7-9-14)24(26)27/h1-11H,(H2,22,23,25).
What are the key properties of 1-(2,5-difluorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea?
1-(2,5-difluorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea has a molecular weight of 401.39 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea is sourced from PubChem (CID 18431163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).