1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

C14H10F3N3O2S — CID 2826653

IUPAC1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H10F3N3O2S/c15-14(16,17)9-2-1-3-11(8-9)19-13(23)18-10-4-6-12(7-5-10)20(21)22/h1-8H,(H2,18,19,23)
InChIKeyOELRBZSULAMPKZ-UHFFFAOYSA-N
MW341.31 g/mol
LogP4.42
Rot. Bonds3

About 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2826653) has the molecular formula C14H10F3N3O2S and a molecular weight of 341.31 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2826653
Molecular FormulaC14H10F3N3O2S
Molecular Weight341.31 g/mol
Exact Mass341.04
IUPAC Name1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H10F3N3O2S/c15-14(16,17)9-2-1-3-11(8-9)19-13(23)18-10-4-6-12(7-5-10)20(21)22/h1-8H,(H2,18,19,23)
InChIKeyOELRBZSULAMPKZ-UHFFFAOYSA-N
XLogP4.42
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 54.42
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'}

Analyze 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2826653) is 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is O=[N+]([O-])c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is OELRBZSULAMPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2S/c15-14(16,17)9-2-1-3-11(8-9)19-13(23)18-10-4-6-12(7-5-10)20(21)22/h1-8H,(H2,18,19,23).
What are the key properties of 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 341.31 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2826653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).