[(E)-[3-(trifluoromethyl)cyclohexylidene]amino]thiourea

C8H12F3N3S — CID 6383686

IUPAC[(E)-[3-(trifluoromethyl)cyclohexylidene]amino]thiourea
SMILESNC(=S)N/N=C1\CCCC(C(F)(F)F)C1
InChIInChI=1S/C8H12F3N3S/c9-8(10,11)5-2-1-3-6(4-5)13-14-7(12)15/h5H,1-4H2,(H3,12,14,15)/b13-6+
InChIKeySOAURHMELIEDKY-AWNIVKPZSA-N
MW239.27 g/mol
LogP1.93
Rot. Bonds1

About [(E)-[3-(trifluoromethyl)cyclohexylidene]amino]thiourea

[(E)-[3-(trifluoromethyl)cyclohexylidene]amino]thiourea (PubChem CID 6383686) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is [(E)-[3-(trifluoromethyl)cyclohexylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[3-(trifluoromethyl)cyclohexylidene]amino]thiourea
PubChem CID6383686
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Name[(E)-[3-(trifluoromethyl)cyclohexylidene]amino]thiourea
SMILESNC(=S)N/N=C1\CCCC(C(F)(F)F)C1
InChIInChI=1S/C8H12F3N3S/c9-8(10,11)5-2-1-3-6(4-5)13-14-7(12)15/h5H,1-4H2,(H3,12,14,15)/b13-6+
InChIKeySOAURHMELIEDKY-AWNIVKPZSA-N
XLogP1.93
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-[3-(trifluoromethyl)cyclohexylidene]amino]thiourea?
The IUPAC name of [(E)-[3-(trifluoromethyl)cyclohexylidene]amino]thiourea (CID 6383686) is [(E)-[3-(trifluoromethyl)cyclohexylidene]amino]thiourea.
What is the SMILES notation for [(E)-[3-(trifluoromethyl)cyclohexylidene]amino]thiourea?
The canonical SMILES for [(E)-[3-(trifluoromethyl)cyclohexylidene]amino]thiourea is NC(=S)N/N=C1\CCCC(C(F)(F)F)C1.
What is the InChIKey of [(E)-[3-(trifluoromethyl)cyclohexylidene]amino]thiourea?
The InChIKey is SOAURHMELIEDKY-AWNIVKPZSA-N. The full InChI is InChI=1S/C8H12F3N3S/c9-8(10,11)5-2-1-3-6(4-5)13-14-7(12)15/h5H,1-4H2,(H3,12,14,15)/b13-6+.
What are the key properties of [(E)-[3-(trifluoromethyl)cyclohexylidene]amino]thiourea?
[(E)-[3-(trifluoromethyl)cyclohexylidene]amino]thiourea has a molecular weight of 239.27 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-(trifluoromethyl)cyclohexylidene]amino]thiourea is sourced from PubChem (CID 6383686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).