1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea

C14H8ClF4N3O2S — CID 19687532

IUPAC1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)c(C(F)(F)F)c1
InChIInChI=1S/C14H8ClF4N3O2S/c15-10-5-7(1-3-11(10)16)20-13(25)21-12-4-2-8(22(23)24)6-9(12)14(17,18)19/h1-6H,(H2,20,21,25)
InChIKeyKNCIEKQULWRRKM-UHFFFAOYSA-N
MW393.75 g/mol
LogP5.22
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea (PubChem CID 19687532) has the molecular formula C14H8ClF4N3O2S and a molecular weight of 393.75 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
PubChem CID19687532
Molecular FormulaC14H8ClF4N3O2S
Molecular Weight393.75 g/mol
Exact Mass393.00
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)c(C(F)(F)F)c1
InChIInChI=1S/C14H8ClF4N3O2S/c15-10-5-7(1-3-11(10)16)20-13(25)21-12-4-2-8(22(23)24)6-9(12)14(17,18)19/h1-6H,(H2,20,21,25)
InChIKeyKNCIEKQULWRRKM-UHFFFAOYSA-N
XLogP5.22
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.75
LogP ≤ 55.22
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

1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687520
1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687540
1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678216
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea
CID 19676098
1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687567
N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide
CID 2852992
1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea
CID 2200080
1-(3-chloro-4-fluorophenyl)-3-(2-fluoro-4-methylphenyl)thiourea
CID 53364990
1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea
CID 17374901
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
CID 17283738

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea (CID 19687532) is 1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea is O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)c(C(F)(F)F)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is KNCIEKQULWRRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF4N3O2S/c15-10-5-7(1-3-11(10)16)20-13(25)21-12-4-2-8(22(23)24)6-9(12)14(17,18)19/h1-6H,(H2,20,21,25).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 393.75 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19687532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).