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

C9H10F3N3OS — CID 154475393

IUPAC1-ethanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea
SMILES[H]/N=C(\C)N(Cc1ccc(C(F)(F)F)s1)C(N)=O
InChIInChI=1S/C9H10F3N3OS/c1-5(13)15(8(14)16)4-6-2-3-7(17-6)9(10,11)12/h2-3,13H,4H2,1H3,(H2,14,16)/b13-5+
InChIKeyXVPHSEPDTMNDJY-WLRTZDKTSA-N
MW265.26 g/mol
LogP2.64
Rot. Bonds2

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

1-ethanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea (PubChem CID 154475393) has the molecular formula C9H10F3N3OS and a molecular weight of 265.26 g/mol. Its IUPAC name is 1-ethanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea.

Molecular Properties

Compound Name1-ethanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea
PubChem CID154475393
Molecular FormulaC9H10F3N3OS
Molecular Weight265.26 g/mol
Exact Mass265.05
IUPAC Name1-ethanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea
SMILES[H]/N=C(\C)N(Cc1ccc(C(F)(F)F)s1)C(N)=O
InChIInChI=1S/C9H10F3N3OS/c1-5(13)15(8(14)16)4-6-2-3-7(17-6)9(10,11)12/h2-3,13H,4H2,1H3,(H2,14,16)/b13-5+
InChIKeyXVPHSEPDTMNDJY-WLRTZDKTSA-N
XLogP2.64
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea?
The IUPAC name of 1-ethanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea (CID 154475393) is 1-ethanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea.
What is the SMILES notation for 1-ethanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea?
The canonical SMILES for 1-ethanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea is [H]/N=C(\C)N(Cc1ccc(C(F)(F)F)s1)C(N)=O.
What is the InChIKey of 1-ethanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea?
The InChIKey is XVPHSEPDTMNDJY-WLRTZDKTSA-N. The full InChI is InChI=1S/C9H10F3N3OS/c1-5(13)15(8(14)16)4-6-2-3-7(17-6)9(10,11)12/h2-3,13H,4H2,1H3,(H2,14,16)/b13-5+.
What are the key properties of 1-ethanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea?
1-ethanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea has a molecular weight of 265.26 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea is sourced from PubChem (CID 154475393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).