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

C12H14F3N3O2S — CID 2797802

IUPAC1-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)(C)NC(=S)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14F3N3O2S/c1-11(2,3)17-10(21)16-8-5-4-7(12(13,14)15)6-9(8)18(19)20/h4-6H,1-3H3,(H2,16,17,21)
InChIKeyIFNCZAKCNJKLAU-UHFFFAOYSA-N
MW321.32 g/mol
LogP3.70
Rot. Bonds2

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

1-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]thiourea (PubChem CID 2797802) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]thiourea
PubChem CID2797802
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC Name1-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)(C)NC(=S)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14F3N3O2S/c1-11(2,3)17-10(21)16-8-5-4-7(12(13,14)15)6-9(8)18(19)20/h4-6H,1-3H3,(H2,16,17,21)
InChIKeyIFNCZAKCNJKLAU-UHFFFAOYSA-N
XLogP3.70
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]thiourea (CID 2797802) is 1-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]thiourea is CC(C)(C)NC(=S)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is IFNCZAKCNJKLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c1-11(2,3)17-10(21)16-8-5-4-7(12(13,14)15)6-9(8)18(19)20/h4-6H,1-3H3,(H2,16,17,21).
What are the key properties of 1-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]thiourea?
1-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 321.32 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2797802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).