(3,5-difluoro-4-nitrophenyl)thiourea

C7H5F2N3O2S — CID 169357961

IUPAC(3,5-difluoro-4-nitrophenyl)thiourea
SMILESNC(=S)Nc1cc(F)c([N+](=O)[O-])c(F)c1
InChIInChI=1S/C7H5F2N3O2S/c8-4-1-3(11-7(10)15)2-5(9)6(4)12(13)14/h1-2H,(H3,10,11,15)
InChIKeyJJWJAMPEANMKTH-UHFFFAOYSA-N
MW233.20 g/mol
LogP1.53
Rot. Bonds2

About (3,5-difluoro-4-nitrophenyl)thiourea

(3,5-difluoro-4-nitrophenyl)thiourea (PubChem CID 169357961) has the molecular formula C7H5F2N3O2S and a molecular weight of 233.20 g/mol. Its IUPAC name is (3,5-difluoro-4-nitrophenyl)thiourea.

Molecular Properties

Compound Name(3,5-difluoro-4-nitrophenyl)thiourea
PubChem CID169357961
Molecular FormulaC7H5F2N3O2S
Molecular Weight233.20 g/mol
Exact Mass233.01
IUPAC Name(3,5-difluoro-4-nitrophenyl)thiourea
SMILESNC(=S)Nc1cc(F)c([N+](=O)[O-])c(F)c1
InChIInChI=1S/C7H5F2N3O2S/c8-4-1-3(11-7(10)15)2-5(9)6(4)12(13)14/h1-2H,(H3,10,11,15)
InChIKeyJJWJAMPEANMKTH-UHFFFAOYSA-N
XLogP1.53
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-(3,5-difluoro-4-nitrophenyl)formamide
CID 168653393
[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea
CID 169357413
(3-fluoro-4-methylphenyl)thiourea
CID 7131234
(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)thiourea
CID 169359243
(4-fluoro-2-methyl-6-nitrophenyl)thiourea
CID 169356144
[3-nitro-4-(trifluoromethoxy)phenyl]thiourea
CID 169360068
N-(3-fluoro-4-nitrophenyl)carbamothioyl chloride
CID 135378563
(7-fluoro-1H-indol-5-yl)thiourea
CID 169358416
(2,6-dimethyl-4-nitrophenyl)thiourea
CID 169356550
(2,6-dibromo-4-nitrophenyl)thiourea
CID 3776125
3,5-difluoro-4-nitrophenol;3,5-difluorophenol;methane
CID 145166626
4-(3,5-difluoro-4-nitrophenyl)but-3-enamide
CID 170798572

Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-4-nitrophenyl)thiourea?
The IUPAC name of (3,5-difluoro-4-nitrophenyl)thiourea (CID 169357961) is (3,5-difluoro-4-nitrophenyl)thiourea.
What is the SMILES notation for (3,5-difluoro-4-nitrophenyl)thiourea?
The canonical SMILES for (3,5-difluoro-4-nitrophenyl)thiourea is NC(=S)Nc1cc(F)c([N+](=O)[O-])c(F)c1.
What is the InChIKey of (3,5-difluoro-4-nitrophenyl)thiourea?
The InChIKey is JJWJAMPEANMKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2N3O2S/c8-4-1-3(11-7(10)15)2-5(9)6(4)12(13)14/h1-2H,(H3,10,11,15).
What are the key properties of (3,5-difluoro-4-nitrophenyl)thiourea?
(3,5-difluoro-4-nitrophenyl)thiourea has a molecular weight of 233.20 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-4-nitrophenyl)thiourea is sourced from PubChem (CID 169357961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).