[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea

C9H8F3N3S — CID 6873295

IUPAC[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H8F3N3S/c10-9(11,12)7-3-1-6(2-4-7)5-14-15-8(13)16/h1-5H,(H3,13,15,16)/b14-5+
InChIKeyUBFGBNPTIDPPMR-LHHJGKSTSA-N
MW247.25 g/mol
LogP1.87
Rot. Bonds2

About [(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea

[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea (PubChem CID 6873295) has the molecular formula C9H8F3N3S and a molecular weight of 247.25 g/mol. Its IUPAC name is [(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
PubChem CID6873295
Molecular FormulaC9H8F3N3S
Molecular Weight247.25 g/mol
Exact Mass247.04
IUPAC Name[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H8F3N3S/c10-9(11,12)7-3-1-6(2-4-7)5-14-15-8(13)16/h1-5H,(H3,13,15,16)/b14-5+
InChIKeyUBFGBNPTIDPPMR-LHHJGKSTSA-N
XLogP1.87
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.87
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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Related Compounds

Benzaldehyde Thiosemicarbazone
CID 5711036
[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
CID 7245310
Cinnamaldehyde thiosemicarbazone
CID 5559203
Cutisone
CID 6474556
3,5-Bis(trifluoromethyl)benzaldehyde thiosemicarbazone
CID 9645531
[(Z)-benzylideneamino]thiourea
CID 5374647
(1E)-phenylethanal thiosemicarbazone
CID 6474588
1-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 6905677
Benzaldehyde, m-fluoro-, thiosemicarbazone
CID 9601017
[(E)-(4-butylphenyl)methylideneamino]thiourea
CID 6474576
[[2-(Carbamothioylhydrazinylidene)-1-phenylethylidene]amino]thiourea
CID 6796949
Terephthalaldehyde dithiosemicarbazone
CID 9555944

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea (CID 6873295) is [(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The InChIKey is UBFGBNPTIDPPMR-LHHJGKSTSA-N. The full InChI is InChI=1S/C9H8F3N3S/c10-9(11,12)7-3-1-6(2-4-7)5-14-15-8(13)16/h1-5H,(H3,13,15,16)/b14-5+.
What are the key properties of [(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea has a molecular weight of 247.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 6873295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).