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

C16H15F3N4O2S — CID 7941413

IUPAC1-(3,4-dimethylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESCc1ccc(NC(=S)NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C16H15F3N4O2S/c1-9-3-5-12(7-10(9)2)20-15(26)22-21-13-6-4-11(16(17,18)19)8-14(13)23(24)25/h3-8,21H,1-2H3,(H2,20,22,26)
InChIKeyKJDZCWQMKZLLGL-UHFFFAOYSA-N
MW384.38 g/mol
LogP4.54
Rot. Bonds4

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

1-(3,4-dimethylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (PubChem CID 7941413) has the molecular formula C16H15F3N4O2S and a molecular weight of 384.38 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
PubChem CID7941413
Molecular FormulaC16H15F3N4O2S
Molecular Weight384.38 g/mol
Exact Mass384.09
IUPAC Name1-(3,4-dimethylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESCc1ccc(NC(=S)NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C16H15F3N4O2S/c1-9-3-5-12(7-10(9)2)20-15(26)22-21-13-6-4-11(16(17,18)19)8-14(13)23(24)25/h3-8,21H,1-2H3,(H2,20,22,26)
InChIKeyKJDZCWQMKZLLGL-UHFFFAOYSA-N
XLogP4.54
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', '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

4-[2-[(3,4-dimethylphenyl)carbamothioyl]hydrazinyl]-3-nitrobenzoic acid
CID 23723088
5-fluoro-2-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29410018
1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941409
1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 24501812
N-[4-[2-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-2-oxoethyl]phenyl]acetamide
CID 29409622
N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]thiophene-2-carbohydrazide
CID 29409132
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
2,5-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-3-carbohydrazide
CID 29409438
4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 90064329

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (CID 7941413) is 1-(3,4-dimethylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is Cc1ccc(NC(=S)NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The InChIKey is KJDZCWQMKZLLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2S/c1-9-3-5-12(7-10(9)2)20-15(26)22-21-13-6-4-11(16(17,18)19)8-14(13)23(24)25/h3-8,21H,1-2H3,(H2,20,22,26).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
1-(3,4-dimethylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea has a molecular weight of 384.38 g/mol, XLogP of 4.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is sourced from PubChem (CID 7941413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).