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

C16H13F4N3S — CID 8870395

IUPAC1-[(4-fluorophenyl)methyl]-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESFc1ccc(CNC(=S)N/N=C\c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C16H13F4N3S/c17-13-7-5-11(6-8-13)9-21-15(24)23-22-10-12-3-1-2-4-14(12)16(18,19)20/h1-8,10H,9H2,(H2,21,23,24)/b22-10-
InChIKeyFWNVEPBYAVZPSP-YVNNLAQVSA-N
MW355.36 g/mol
LogP3.84
Rot. Bonds4

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

1-[(4-fluorophenyl)methyl]-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea (PubChem CID 8870395) has the molecular formula C16H13F4N3S and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
PubChem CID8870395
Molecular FormulaC16H13F4N3S
Molecular Weight355.36 g/mol
Exact Mass355.08
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESFc1ccc(CNC(=S)N/N=C\c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C16H13F4N3S/c17-13-7-5-11(6-8-13)9-21-15(24)23-22-10-12-3-1-2-4-14(12)16(18,19)20/h1-8,10H,9H2,(H2,21,23,24)/b22-10-
InChIKeyFWNVEPBYAVZPSP-YVNNLAQVSA-N
XLogP3.84
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.84
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-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 3287198
1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea
CID 8870289
1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 8870189
1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea
CID 135776876
1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 9411411
1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea
CID 3445356
1-[(Z)-(2-chlorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934399
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-fluorophenyl)methylideneamino]thiourea
CID 9213336
2-hydroxy-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 71966857
1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea
CID 136661043
1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
CID 6164365
1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934396

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea (CID 8870395) is 1-[(4-fluorophenyl)methyl]-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea is Fc1ccc(CNC(=S)N/N=C\c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The InChIKey is FWNVEPBYAVZPSP-YVNNLAQVSA-N. The full InChI is InChI=1S/C16H13F4N3S/c17-13-7-5-11(6-8-13)9-21-15(24)23-22-10-12-3-1-2-4-14(12)16(18,19)20/h1-8,10H,9H2,(H2,21,23,24)/b22-10-.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea has a molecular weight of 355.36 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 8870395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).