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

C12H13F3N4O2S — CID 7941411

IUPAC1-(2-methylprop-2-enyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESC=C(C)CNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13F3N4O2S/c1-7(2)6-16-11(22)18-17-9-4-3-8(12(13,14)15)5-10(9)19(20)21/h3-5,17H,1,6H2,2H3,(H2,16,18,22)
InChIKeyZJNRBUSDIOFVHP-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.98
Rot. Bonds5

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

1-(2-methylprop-2-enyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (PubChem CID 7941411) has the molecular formula C12H13F3N4O2S and a molecular weight of 334.32 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
PubChem CID7941411
Molecular FormulaC12H13F3N4O2S
Molecular Weight334.32 g/mol
Exact Mass334.07
IUPAC Name1-(2-methylprop-2-enyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESC=C(C)CNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13F3N4O2S/c1-7(2)6-16-11(22)18-17-9-4-3-8(12(13,14)15)5-10(9)19(20)21/h3-5,17H,1,6H2,2H3,(H2,16,18,22)
InChIKeyZJNRBUSDIOFVHP-UHFFFAOYSA-N
XLogP2.98
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The IUPAC name of 1-(2-methylprop-2-enyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (CID 7941411) is 1-(2-methylprop-2-enyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is C=C(C)CNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methylprop-2-enyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The InChIKey is ZJNRBUSDIOFVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2S/c1-7(2)6-16-11(22)18-17-9-4-3-8(12(13,14)15)5-10(9)19(20)21/h3-5,17H,1,6H2,2H3,(H2,16,18,22).
What are the key properties of 1-(2-methylprop-2-enyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
1-(2-methylprop-2-enyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea has a molecular weight of 334.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is sourced from PubChem (CID 7941411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).