1-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(2,2,2-trifluoroethyl)thiourea

C11H13F3N4S — CID 86777006

IUPAC1-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(2,2,2-trifluoroethyl)thiourea
SMILESC/C(=N/NC(=S)NCC(F)(F)F)c1ccc(N)cc1
InChIInChI=1S/C11H13F3N4S/c1-7(8-2-4-9(15)5-3-8)17-18-10(19)16-6-11(12,13)14/h2-5H,6,15H2,1H3,(H2,16,18,19)/b17-7-
InChIKeyHFYFFSXPMGPJMH-IDUWFGFVSA-N
MW290.31 g/mol
LogP2.02
Rot. Bonds3

About 1-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(2,2,2-trifluoroethyl)thiourea

1-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(2,2,2-trifluoroethyl)thiourea (PubChem CID 86777006) has the molecular formula C11H13F3N4S and a molecular weight of 290.31 g/mol. Its IUPAC name is 1-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(2,2,2-trifluoroethyl)thiourea
PubChem CID86777006
Molecular FormulaC11H13F3N4S
Molecular Weight290.31 g/mol
Exact Mass290.08
IUPAC Name1-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(2,2,2-trifluoroethyl)thiourea
SMILESC/C(=N/NC(=S)NCC(F)(F)F)c1ccc(N)cc1
InChIInChI=1S/C11H13F3N4S/c1-7(8-2-4-9(15)5-3-8)17-18-10(19)16-6-11(12,13)14/h2-5H,6,15H2,1H3,(H2,16,18,19)/b17-7-
InChIKeyHFYFFSXPMGPJMH-IDUWFGFVSA-N
XLogP2.02
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
CID 142539582
1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea
CID 13436345
1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
CID 153080280
1-N,4-N-bis[1-(4-aminophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 4998105
1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea
CID 3253568
4-amino-N-[1-(4-tert-butylphenyl)ethylideneamino]benzamide
CID 3435127
N,N'-bis[1-(4-aminophenyl)ethylideneamino]octanediamide
CID 4586480
1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea
CID 5147935
1-[(E)-[(2E)-1-(4-nitrophenyl)-2-phenyl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
CID 142539199
[(E)-1-(4-fluorophenyl)ethylideneamino]thiourea
CID 5397680
N-[(Z)-1-(4-aminophenyl)ethylideneamino]-4-methylbenzamide
CID 6041987
N-[2-[2-[1-(4-aminophenyl)ethylidene]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925186

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 1-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(2,2,2-trifluoroethyl)thiourea (CID 86777006) is 1-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 1-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 1-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(2,2,2-trifluoroethyl)thiourea is C/C(=N/NC(=S)NCC(F)(F)F)c1ccc(N)cc1.
What is the InChIKey of 1-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is HFYFFSXPMGPJMH-IDUWFGFVSA-N. The full InChI is InChI=1S/C11H13F3N4S/c1-7(8-2-4-9(15)5-3-8)17-18-10(19)16-6-11(12,13)14/h2-5H,6,15H2,1H3,(H2,16,18,19)/b17-7-.
What are the key properties of 1-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(2,2,2-trifluoroethyl)thiourea?
1-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 290.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 86777006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).