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

C12H15F3N4O2S — CID 7941408

IUPAC1-butyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESCCCCNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N4O2S/c1-2-3-6-16-11(22)18-17-9-5-4-8(12(13,14)15)7-10(9)19(20)21/h4-5,7,17H,2-3,6H2,1H3,(H2,16,18,22)
InChIKeyKGWMMCBFDATQGS-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.20
Rot. Bonds6

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

1-butyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (PubChem CID 7941408) has the molecular formula C12H15F3N4O2S and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-butyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
PubChem CID7941408
Molecular FormulaC12H15F3N4O2S
Molecular Weight336.34 g/mol
Exact Mass336.09
IUPAC Name1-butyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESCCCCNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N4O2S/c1-2-3-6-16-11(22)18-17-9-5-4-8(12(13,14)15)7-10(9)19(20)21/h4-5,7,17H,2-3,6H2,1H3,(H2,16,18,22)
InChIKeyKGWMMCBFDATQGS-UHFFFAOYSA-N
XLogP3.20
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.20
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

Kobe2602
CID 3827738
1-Methyl-3-(2-nitroanilino)thiourea
CID 4255123
Benzylamino-2-nitrobenzylhydrazinemethanethione
CID 10662116
4-(2-Methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]thiosemicarbazide
CID 13521471
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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The IUPAC name of 1-butyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (CID 7941408) is 1-butyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.
What is the SMILES notation for 1-butyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The canonical SMILES for 1-butyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is CCCCNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-butyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The InChIKey is KGWMMCBFDATQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2S/c1-2-3-6-16-11(22)18-17-9-5-4-8(12(13,14)15)7-10(9)19(20)21/h4-5,7,17H,2-3,6H2,1H3,(H2,16,18,22).
What are the key properties of 1-butyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
1-butyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea has a molecular weight of 336.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is sourced from PubChem (CID 7941408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).