1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea

C12H14F3N3S — CID 5147935

IUPAC1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea
SMILESCCNC(=S)NN=C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3N3S/c1-3-16-11(19)18-17-8(2)9-5-4-6-10(7-9)12(13,14)15/h4-7H,3H2,1-2H3,(H2,16,18,19)
InChIKeyYWGKJDRJVUZEDS-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.91
Rot. Bonds3

About 1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea

1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea (PubChem CID 5147935) has the molecular formula C12H14F3N3S and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea
PubChem CID5147935
Molecular FormulaC12H14F3N3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC Name1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea
SMILESCCNC(=S)NN=C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3N3S/c1-3-16-11(19)18-17-8(2)9-5-4-6-10(7-9)12(13,14)15/h4-7H,3H2,1-2H3,(H2,16,18,19)
InChIKeyYWGKJDRJVUZEDS-UHFFFAOYSA-N
XLogP2.91
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.91
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

1-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]thiourea
CID 5108326
1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 35766929
4-[(2Z)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 6083934
2-chloro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
CID 16555887
1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea
CID 139163904
1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 18290324
N-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]pyridine-3-carboxamide
CID 4836895
2-bromo-N-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]benzamide
CID 5050427
1-ethyl-3-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea
CID 6092625
1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea
CID 13436345
2,4-difluoro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
CID 18224635
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea (CID 5147935) is 1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea is CCNC(=S)NN=C(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea?
The InChIKey is YWGKJDRJVUZEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3S/c1-3-16-11(19)18-17-8(2)9-5-4-6-10(7-9)12(13,14)15/h4-7H,3H2,1-2H3,(H2,16,18,19).
What are the key properties of 1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea?
1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea has a molecular weight of 289.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea is sourced from PubChem (CID 5147935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).