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

C11H14F3N3OS — CID 154031097

IUPAC1-butanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea
SMILES[H]/N=C(\CCC)N(Cc1ccc(C(F)(F)F)s1)C(N)=O
InChIInChI=1S/C11H14F3N3OS/c1-2-3-9(15)17(10(16)18)6-7-4-5-8(19-7)11(12,13)14/h4-5,15H,2-3,6H2,1H3,(H2,16,18)/b15-9+
InChIKeyAPTYBROTEQSVQC-OQLLNIDSSA-N
MW293.31 g/mol
LogP3.42
Rot. Bonds4

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

1-butanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea (PubChem CID 154031097) has the molecular formula C11H14F3N3OS and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-butanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea.

Molecular Properties

Compound Name1-butanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea
PubChem CID154031097
Molecular FormulaC11H14F3N3OS
Molecular Weight293.31 g/mol
Exact Mass293.08
IUPAC Name1-butanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea
SMILES[H]/N=C(\CCC)N(Cc1ccc(C(F)(F)F)s1)C(N)=O
InChIInChI=1S/C11H14F3N3OS/c1-2-3-9(15)17(10(16)18)6-7-4-5-8(19-7)11(12,13)14/h4-5,15H,2-3,6H2,1H3,(H2,16,18)/b15-9+
InChIKeyAPTYBROTEQSVQC-OQLLNIDSSA-N
XLogP3.42
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.42
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-butanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea?
The IUPAC name of 1-butanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea (CID 154031097) is 1-butanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea.
What is the SMILES notation for 1-butanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea?
The canonical SMILES for 1-butanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea is [H]/N=C(\CCC)N(Cc1ccc(C(F)(F)F)s1)C(N)=O.
What is the InChIKey of 1-butanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea?
The InChIKey is APTYBROTEQSVQC-OQLLNIDSSA-N. The full InChI is InChI=1S/C11H14F3N3OS/c1-2-3-9(15)17(10(16)18)6-7-4-5-8(19-7)11(12,13)14/h4-5,15H,2-3,6H2,1H3,(H2,16,18)/b15-9+.
What are the key properties of 1-butanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea?
1-butanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea has a molecular weight of 293.31 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanimidoyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea is sourced from PubChem (CID 154031097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).