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

C10H11F3N4O2S — CID 7986309

IUPAC1-ethyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESCCNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11F3N4O2S/c1-2-14-9(20)16-15-7-4-3-6(10(11,12)13)5-8(7)17(18)19/h3-5,15H,2H2,1H3,(H2,14,16,20)
InChIKeyNSKWVMZSYFQCLA-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.42
Rot. Bonds4

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

1-ethyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (PubChem CID 7986309) has the molecular formula C10H11F3N4O2S and a molecular weight of 308.29 g/mol. Its IUPAC name is 1-ethyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
PubChem CID7986309
Molecular FormulaC10H11F3N4O2S
Molecular Weight308.29 g/mol
Exact Mass308.06
IUPAC Name1-ethyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESCCNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11F3N4O2S/c1-2-14-9(20)16-15-7-4-3-6(10(11,12)13)5-8(7)17(18)19/h3-5,15H,2H2,1H3,(H2,14,16,20)
InChIKeyNSKWVMZSYFQCLA-UHFFFAOYSA-N
XLogP2.42
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-Methyl-3-(2-nitroanilino)thiourea
CID 4255123
Benzylamino-2-nitrobenzylhydrazinemethanethione
CID 10662116
4-(4-Nitrobenzyl)-3-thiosemicarbazide
CID 10059583
1,1-Dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazine
CID 2851486
1-Methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 3878293
1-[2-Nitro-4-(trifluoromethyl)anilino]-3-(oxolan-2-ylmethyl)thiourea
CID 3970183
1-(3-Morpholin-4-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 4001579
1-(2-Bicyclo[2.2.1]heptanyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 4571643
1-[2-Nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea
CID 4679056
4-[2-Nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothiohydrazide
CID 159691531
5-(4-Nitrophenyl)-1,2,4-triazolidine-3-thione
CID 78348781
5-methyl-3-(methylamino)-4-(4-nitrophenyl)-1H-imidazole-2-thione
CID 134989856

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The IUPAC name of 1-ethyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (CID 7986309) is 1-ethyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.
What is the SMILES notation for 1-ethyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The canonical SMILES for 1-ethyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is CCNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-ethyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The InChIKey is NSKWVMZSYFQCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O2S/c1-2-14-9(20)16-15-7-4-3-6(10(11,12)13)5-8(7)17(18)19/h3-5,15H,2H2,1H3,(H2,14,16,20).
What are the key properties of 1-ethyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
1-ethyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea has a molecular weight of 308.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is sourced from PubChem (CID 7986309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).