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

C11H13F3N4O3S — CID 8624482

IUPAC1-(2-methoxyethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESCOCCNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13F3N4O3S/c1-21-5-4-15-10(22)17-16-8-3-2-7(11(12,13)14)6-9(8)18(19)20/h2-3,6,16H,4-5H2,1H3,(H2,15,17,22)
InChIKeyUKOMYWUACWDKQW-UHFFFAOYSA-N
MW338.31 g/mol
LogP2.05
Rot. Bonds6

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

1-(2-methoxyethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (PubChem CID 8624482) has the molecular formula C11H13F3N4O3S and a molecular weight of 338.31 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
PubChem CID8624482
Molecular FormulaC11H13F3N4O3S
Molecular Weight338.31 g/mol
Exact Mass338.07
IUPAC Name1-(2-methoxyethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESCOCCNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13F3N4O3S/c1-21-5-4-15-10(22)17-16-8-3-2-7(11(12,13)14)6-9(8)18(19)20/h2-3,6,16H,4-5H2,1H3,(H2,15,17,22)
InChIKeyUKOMYWUACWDKQW-UHFFFAOYSA-N
XLogP2.05
TPSA88.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (CID 8624482) is 1-(2-methoxyethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is COCCNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methoxyethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The InChIKey is UKOMYWUACWDKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3S/c1-21-5-4-15-10(22)17-16-8-3-2-7(11(12,13)14)6-9(8)18(19)20/h2-3,6,16H,4-5H2,1H3,(H2,15,17,22).
What are the key properties of 1-(2-methoxyethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
1-(2-methoxyethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea has a molecular weight of 338.31 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is sourced from PubChem (CID 8624482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).