1-(4-chlorophenyl)-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]thiourea

C16H14ClF3N4O2S — CID 2884570

IUPAC1-(4-chlorophenyl)-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClF3N4O2S/c17-11-2-4-12(5-3-11)23-15(27)22-8-7-21-13-6-1-10(16(18,19)20)9-14(13)24(25)26/h1-6,9,21H,7-8H2,(H2,22,23,27)
InChIKeyGEAZKGMRRIJGPK-UHFFFAOYSA-N
MW418.83 g/mol
LogP4.67
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]thiourea

1-(4-chlorophenyl)-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]thiourea (PubChem CID 2884570) has the molecular formula C16H14ClF3N4O2S and a molecular weight of 418.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]thiourea
PubChem CID2884570
Molecular FormulaC16H14ClF3N4O2S
Molecular Weight418.83 g/mol
Exact Mass418.05
IUPAC Name1-(4-chlorophenyl)-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClF3N4O2S/c17-11-2-4-12(5-3-11)23-15(27)22-8-7-21-13-6-1-10(16(18,19)20)9-14(13)24(25)26/h1-6,9,21H,7-8H2,(H2,22,23,27)
InChIKeyGEAZKGMRRIJGPK-UHFFFAOYSA-N
XLogP4.67
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chlorophenyl)-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]thiourea with MolForge

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

Launch Full Analysis

Related Compounds

4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carbothioamide
CID 2795830
4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
CID 2795857
N-(3-chloro-2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
CID 2795858
N-{2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl}-N'-(3-fluorophenyl)thiourea
CID 2803879
3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
CID 3578754
N-(4-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 2795947
N-(3,4-dichlorophenyl)-N'-{2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl}thiourea
CID 2803877
1-[2-[2-Nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylthiourea
CID 2728294
N-(3,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 5156520
1-(5-Chloro-2-nitrophenyl)-3-(3-trifluoromethylphenyl)-urea
CID 11302847
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)thiourea
CID 2212425
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 4317401

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]thiourea (CID 2884570) is 1-(4-chlorophenyl)-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]thiourea is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]thiourea?
The InChIKey is GEAZKGMRRIJGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O2S/c17-11-2-4-12(5-3-11)23-15(27)22-8-7-21-13-6-1-10(16(18,19)20)9-14(13)24(25)26/h1-6,9,21H,7-8H2,(H2,22,23,27).
What are the key properties of 1-(4-chlorophenyl)-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]thiourea?
1-(4-chlorophenyl)-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]thiourea has a molecular weight of 418.83 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]thiourea is sourced from PubChem (CID 2884570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).