[(E)-(1,1,1-trifluoro-4-oxohexan-2-ylidene)amino]thiourea

C7H10F3N3OS — CID 134108603

IUPAC[(E)-(1,1,1-trifluoro-4-oxohexan-2-ylidene)amino]thiourea
SMILESCCC(=O)C/C(=N\NC(N)=S)C(F)(F)F
InChIInChI=1S/C7H10F3N3OS/c1-2-4(14)3-5(7(8,9)10)12-13-6(11)15/h2-3H2,1H3,(H3,11,13,15)/b12-5+
InChIKeyWHBJHCIECSGGDI-LFYBBSHMSA-N
MW241.24 g/mol
LogP1.11
Rot. Bonds4

About [(E)-(1,1,1-trifluoro-4-oxohexan-2-ylidene)amino]thiourea

[(E)-(1,1,1-trifluoro-4-oxohexan-2-ylidene)amino]thiourea (PubChem CID 134108603) has the molecular formula C7H10F3N3OS and a molecular weight of 241.24 g/mol. Its IUPAC name is [(E)-(1,1,1-trifluoro-4-oxohexan-2-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(1,1,1-trifluoro-4-oxohexan-2-ylidene)amino]thiourea
PubChem CID134108603
Molecular FormulaC7H10F3N3OS
Molecular Weight241.24 g/mol
Exact Mass241.05
IUPAC Name[(E)-(1,1,1-trifluoro-4-oxohexan-2-ylidene)amino]thiourea
SMILESCCC(=O)C/C(=N\NC(N)=S)C(F)(F)F
InChIInChI=1S/C7H10F3N3OS/c1-2-4(14)3-5(7(8,9)10)12-13-6(11)15/h2-3H2,1H3,(H3,11,13,15)/b12-5+
InChIKeyWHBJHCIECSGGDI-LFYBBSHMSA-N
XLogP1.11
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [(E)-(1,1,1-trifluoro-4-oxohexan-2-ylidene)amino]thiourea?
The IUPAC name of [(E)-(1,1,1-trifluoro-4-oxohexan-2-ylidene)amino]thiourea (CID 134108603) is [(E)-(1,1,1-trifluoro-4-oxohexan-2-ylidene)amino]thiourea.
What is the SMILES notation for [(E)-(1,1,1-trifluoro-4-oxohexan-2-ylidene)amino]thiourea?
The canonical SMILES for [(E)-(1,1,1-trifluoro-4-oxohexan-2-ylidene)amino]thiourea is CCC(=O)C/C(=N\NC(N)=S)C(F)(F)F.
What is the InChIKey of [(E)-(1,1,1-trifluoro-4-oxohexan-2-ylidene)amino]thiourea?
The InChIKey is WHBJHCIECSGGDI-LFYBBSHMSA-N. The full InChI is InChI=1S/C7H10F3N3OS/c1-2-4(14)3-5(7(8,9)10)12-13-6(11)15/h2-3H2,1H3,(H3,11,13,15)/b12-5+.
What are the key properties of [(E)-(1,1,1-trifluoro-4-oxohexan-2-ylidene)amino]thiourea?
[(E)-(1,1,1-trifluoro-4-oxohexan-2-ylidene)amino]thiourea has a molecular weight of 241.24 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1,1,1-trifluoro-4-oxohexan-2-ylidene)amino]thiourea is sourced from PubChem (CID 134108603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).