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

C16H15F3N4O2S — CID 2728294

IUPAC1-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylthiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCNC(=S)Nc1ccccc1
InChIInChI=1S/C16H15F3N4O2S/c17-16(18,19)11-6-7-13(14(10-11)23(24)25)20-8-9-21-15(26)22-12-4-2-1-3-5-12/h1-7,10,20H,8-9H2,(H2,21,22,26)
InChIKeyAIXZKZYXXVOZBX-UHFFFAOYSA-N
MW384.38 g/mol
LogP4.01
Rot. Bonds6

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

1-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylthiourea (PubChem CID 2728294) has the molecular formula C16H15F3N4O2S and a molecular weight of 384.38 g/mol. Its IUPAC name is 1-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylthiourea
PubChem CID2728294
Molecular FormulaC16H15F3N4O2S
Molecular Weight384.38 g/mol
Exact Mass384.09
IUPAC Name1-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylthiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCNC(=S)Nc1ccccc1
InChIInChI=1S/C16H15F3N4O2S/c17-16(18,19)11-6-7-13(14(10-11)23(24)25)20-8-9-21-15(26)22-12-4-2-1-3-5-12/h1-7,10,20H,8-9H2,(H2,21,22,26)
InChIKeyAIXZKZYXXVOZBX-UHFFFAOYSA-N
XLogP4.01
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.01
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'}

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Related Compounds

N1-(2-Nitro-4-(trifluoromethyl)phenyl)-1,2-ethanediamine
CID 2728280
N-(tert-butyl)-N'-(4-methyl-2-nitrophenyl)thiourea
CID 2797801
1-(4-Fluorobenzyl)-3-(4-nitrophenyl)thiourea
CID 2897464
N-(3-methoxypropyl)-N'-(4-methyl-2-nitrophenyl)thiourea
CID 2957231
3-(2-fluorophenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
CID 4105386
1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 16553178
N-(4-chlorophenyl)-N'-(2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethyl)thiourea
CID 2884570
N-[2-(4-fluorophenyl)ethyl]-N'-(4-nitrophenyl)thiourea
CID 2957683
1-Benzyl-6-(3-nitro-phenyl)-1,3-dihydro-benzoimidazole-2-thione
CID 10383968
1-[2-(Dimethylsulfamoylamino)ethylamino]-2-nitro-4-(trifluoromethyl)benzene
CID 2943196
1-(4-Nitrophenyl)-3-(3-(trifluoromethyl)phenyl)-2-thiourea
CID 2826653
1-[2-Nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2771407

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylthiourea (CID 2728294) is 1-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylthiourea is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylthiourea?
The InChIKey is AIXZKZYXXVOZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2S/c17-16(18,19)11-6-7-13(14(10-11)23(24)25)20-8-9-21-15(26)22-12-4-2-1-3-5-12/h1-7,10,20H,8-9H2,(H2,21,22,26).
What are the key properties of 1-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylthiourea?
1-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylthiourea has a molecular weight of 384.38 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylthiourea is sourced from PubChem (CID 2728294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).