1-[2-(dimethylamino)ethanimidoyl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea

C11H15F3N4OS — CID 162571128

IUPAC1-[2-(dimethylamino)ethanimidoyl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea
SMILES[H]/N=C(\CN(C)C)N(Cc1ccc(C(F)(F)F)s1)C(N)=O
InChIInChI=1S/C11H15F3N4OS/c1-17(2)6-9(15)18(10(16)19)5-7-3-4-8(20-7)11(12,13)14/h3-4,15H,5-6H2,1-2H3,(H2,16,19)/b15-9+
InChIKeyONCFJZQQKYOQES-OQLLNIDSSA-N
MW308.33 g/mol
LogP2.19
Rot. Bonds4

About 1-[2-(dimethylamino)ethanimidoyl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea

1-[2-(dimethylamino)ethanimidoyl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea (PubChem CID 162571128) has the molecular formula C11H15F3N4OS and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethanimidoyl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethanimidoyl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea
PubChem CID162571128
Molecular FormulaC11H15F3N4OS
Molecular Weight308.33 g/mol
Exact Mass308.09
IUPAC Name1-[2-(dimethylamino)ethanimidoyl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea
SMILES[H]/N=C(\CN(C)C)N(Cc1ccc(C(F)(F)F)s1)C(N)=O
InChIInChI=1S/C11H15F3N4OS/c1-17(2)6-9(15)18(10(16)19)5-7-3-4-8(20-7)11(12,13)14/h3-4,15H,5-6H2,1-2H3,(H2,16,19)/b15-9+
InChIKeyONCFJZQQKYOQES-OQLLNIDSSA-N
XLogP2.19
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethanimidoyl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethanimidoyl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea (CID 162571128) is 1-[2-(dimethylamino)ethanimidoyl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethanimidoyl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethanimidoyl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea is [H]/N=C(\CN(C)C)N(Cc1ccc(C(F)(F)F)s1)C(N)=O.
What is the InChIKey of 1-[2-(dimethylamino)ethanimidoyl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea?
The InChIKey is ONCFJZQQKYOQES-OQLLNIDSSA-N. The full InChI is InChI=1S/C11H15F3N4OS/c1-17(2)6-9(15)18(10(16)19)5-7-3-4-8(20-7)11(12,13)14/h3-4,15H,5-6H2,1-2H3,(H2,16,19)/b15-9+.
What are the key properties of 1-[2-(dimethylamino)ethanimidoyl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea?
1-[2-(dimethylamino)ethanimidoyl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea has a molecular weight of 308.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethanimidoyl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea is sourced from PubChem (CID 162571128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).