[(Z)-(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]thiourea

C6H8F3N3OS — CID 6115834

IUPAC[(Z)-(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]thiourea
SMILESCC(=O)C/C(=N/NC(N)=S)C(F)(F)F
InChIInChI=1S/C6H8F3N3OS/c1-3(13)2-4(6(7,8)9)11-12-5(10)14/h2H2,1H3,(H3,10,12,14)/b11-4-
InChIKeyUNPFSTBJBJUBIF-WCIBSUBMSA-N
MW227.21 g/mol
LogP0.72
Rot. Bonds3

About [(Z)-(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]thiourea

[(Z)-(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]thiourea (PubChem CID 6115834) has the molecular formula C6H8F3N3OS and a molecular weight of 227.21 g/mol. Its IUPAC name is [(Z)-(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(Z)-(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]thiourea
PubChem CID6115834
Molecular FormulaC6H8F3N3OS
Molecular Weight227.21 g/mol
Exact Mass227.03
IUPAC Name[(Z)-(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]thiourea
SMILESCC(=O)C/C(=N/NC(N)=S)C(F)(F)F
InChIInChI=1S/C6H8F3N3OS/c1-3(13)2-4(6(7,8)9)11-12-5(10)14/h2H2,1H3,(H3,10,12,14)/b11-4-
InChIKeyUNPFSTBJBJUBIF-WCIBSUBMSA-N
XLogP0.72
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 50.72
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 [(Z)-(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]thiourea?
The IUPAC name of [(Z)-(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]thiourea (CID 6115834) is [(Z)-(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]thiourea.
What is the SMILES notation for [(Z)-(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]thiourea?
The canonical SMILES for [(Z)-(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]thiourea is CC(=O)C/C(=N/NC(N)=S)C(F)(F)F.
What is the InChIKey of [(Z)-(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]thiourea?
The InChIKey is UNPFSTBJBJUBIF-WCIBSUBMSA-N. The full InChI is InChI=1S/C6H8F3N3OS/c1-3(13)2-4(6(7,8)9)11-12-5(10)14/h2H2,1H3,(H3,10,12,14)/b11-4-.
What are the key properties of [(Z)-(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]thiourea?
[(Z)-(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]thiourea has a molecular weight of 227.21 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]thiourea is sourced from PubChem (CID 6115834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).