1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

C17H15F4N3S — CID 7612887

IUPAC1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCC/C(=N/NC(=S)Nc1ccccc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C17H15F4N3S/c1-2-14(11-7-9-12(18)10-8-11)23-24-16(25)22-15-6-4-3-5-13(15)17(19,20)21/h3-10H,2H2,1H3,(H2,22,24,25)/b23-14-
InChIKeyLGOVUOXOQCLEIY-UCQKPKSFSA-N
MW369.39 g/mol
LogP4.95
Rot. Bonds4

About 1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 7612887) has the molecular formula C17H15F4N3S and a molecular weight of 369.39 g/mol. Its IUPAC name is 1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID7612887
Molecular FormulaC17H15F4N3S
Molecular Weight369.39 g/mol
Exact Mass369.09
IUPAC Name1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCC/C(=N/NC(=S)Nc1ccccc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C17H15F4N3S/c1-2-14(11-7-9-12(18)10-8-11)23-24-16(25)22-15-6-4-3-5-13(15)17(19,20)21/h3-10H,2H2,1H3,(H2,22,24,25)/b23-14-
InChIKeyLGOVUOXOQCLEIY-UCQKPKSFSA-N
XLogP4.95
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.95
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-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-methylthiourea
CID 8972850
1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 45033850
4-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 881642
1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934396
1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19652324
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934459
4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid
CID 6016961
1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5015170
4-ethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1242400
4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 880639
1-ethyl-3-[2-(trifluoromethyl)anilino]thiourea
CID 18289668
1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea
CID 7933061

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 7612887) is 1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is CC/C(=N/NC(=S)Nc1ccccc1C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of 1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is LGOVUOXOQCLEIY-UCQKPKSFSA-N. The full InChI is InChI=1S/C17H15F4N3S/c1-2-14(11-7-9-12(18)10-8-11)23-24-16(25)22-15-6-4-3-5-13(15)17(19,20)21/h3-10H,2H2,1H3,(H2,22,24,25)/b23-14-.
What are the key properties of 1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 369.39 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 7612887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).