1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea

C13H8Cl2FN3O2S — CID 17374901

IUPAC1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1cc(NC(=S)Nc2cc(Cl)cc(Cl)c2)ccc1F
InChIInChI=1S/C13H8Cl2FN3O2S/c14-7-3-8(15)5-10(4-7)18-13(22)17-9-1-2-11(16)12(6-9)19(20)21/h1-6H,(H2,17,18,22)
InChIKeyXFMWSBXWRQWHGJ-UHFFFAOYSA-N
MW360.20 g/mol
LogP4.85
Rot. Bonds3

About 1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea

1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea (PubChem CID 17374901) has the molecular formula C13H8Cl2FN3O2S and a molecular weight of 360.20 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea
PubChem CID17374901
Molecular FormulaC13H8Cl2FN3O2S
Molecular Weight360.20 g/mol
Exact Mass358.97
IUPAC Name1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1cc(NC(=S)Nc2cc(Cl)cc(Cl)c2)ccc1F
InChIInChI=1S/C13H8Cl2FN3O2S/c14-7-3-8(15)5-10(4-7)18-13(22)17-9-1-2-11(16)12(6-9)19(20)21/h1-6H,(H2,17,18,22)
InChIKeyXFMWSBXWRQWHGJ-UHFFFAOYSA-N
XLogP4.85
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 54.85
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

3,5-dichloro-N-(4-fluoro-3-nitrophenyl)benzamide
CID 3323861
N-(3,5-dichlorophenyl)-4-fluoro-3-nitrobenzamide
CID 43215672
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 17114381
2-chloro-4,5-difluoro-N-(4-fluoro-3-nitrophenyl)benzamide
CID 26696948
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
CID 3954462
2,6-dichloro-N-(4-fluoro-3-nitrophenyl)pyridine-4-carboxamide
CID 60651052
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-iodobenzamide
CID 4072884
N-(4-fluoro-3-nitrophenyl)prop-2-enamide
CID 43422996
N,N'-bis(4-fluoro-3-nitrophenyl)pentanediamide
CID 4303961
4-chloro-N-(4-fluoro-3-nitrophenyl)-2-iodobenzamide
CID 38926215
N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzenecarbothioamide
CID 72942556

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea (CID 17374901) is 1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea is O=[N+]([O-])c1cc(NC(=S)Nc2cc(Cl)cc(Cl)c2)ccc1F.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea?
The InChIKey is XFMWSBXWRQWHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2FN3O2S/c14-7-3-8(15)5-10(4-7)18-13(22)17-9-1-2-11(16)12(6-9)19(20)21/h1-6H,(H2,17,18,22).
What are the key properties of 1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea?
1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea has a molecular weight of 360.20 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea is sourced from PubChem (CID 17374901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).