1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea

C11H12F3N3S — CID 3287198

IUPAC1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESCCNC(=S)NN=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C11H12F3N3S/c1-2-15-10(18)17-16-7-8-5-3-4-6-9(8)11(12,13)14/h3-7H,2H2,1H3,(H2,15,17,18)
InChIKeyVMVPNZYAEDBYES-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.52
Rot. Bonds3

About 1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea

1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea (PubChem CID 3287198) has the molecular formula C11H12F3N3S and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
PubChem CID3287198
Molecular FormulaC11H12F3N3S
Molecular Weight275.30 g/mol
Exact Mass275.07
IUPAC Name1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESCCNC(=S)NN=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C11H12F3N3S/c1-2-15-10(18)17-16-7-8-5-3-4-6-9(8)11(12,13)14/h3-7H,2H2,1H3,(H2,15,17,18)
InChIKeyVMVPNZYAEDBYES-UHFFFAOYSA-N
XLogP2.52
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.52
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-[(4-fluorophenyl)methyl]-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 8870395
1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 6301268
1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 9411411
1-[(Z)-(2-chlorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934399
methyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate
CID 9215995
2-hydroxy-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 71966857
N-[[2-(trifluoromethyl)phenyl]methylideneamino]decanamide
CID 5075472
N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]octadecanamide
CID 45054433
1,2-bis[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 131998260
1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934396
1-ethyl-3-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea
CID 6092625
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6902686

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea (CID 3287198) is 1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea is CCNC(=S)NN=Cc1ccccc1C(F)(F)F.
What is the InChIKey of 1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The InChIKey is VMVPNZYAEDBYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3S/c1-2-15-10(18)17-16-7-8-5-3-4-6-9(8)11(12,13)14/h3-7H,2H2,1H3,(H2,15,17,18).
What are the key properties of 1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea?
1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea has a molecular weight of 275.30 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 3287198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).