1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

C15H12F3N3S — CID 7934396

IUPAC1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)N/N=C\c1ccccc1
InChIInChI=1S/C15H12F3N3S/c16-15(17,18)12-8-4-5-9-13(12)20-14(22)21-19-10-11-6-2-1-3-7-11/h1-10H,(H2,20,21,22)/b19-10-
InChIKeyWPISNVQHFONZAC-GRSHGNNSSA-N
MW323.34 g/mol
LogP4.03
Rot. Bonds3

About 1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 7934396) has the molecular formula C15H12F3N3S and a molecular weight of 323.34 g/mol. Its IUPAC name is 1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID7934396
Molecular FormulaC15H12F3N3S
Molecular Weight323.34 g/mol
Exact Mass323.07
IUPAC Name1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)N/N=C\c1ccccc1
InChIInChI=1S/C15H12F3N3S/c16-15(17,18)12-8-4-5-9-13(12)20-14(22)21-19-10-11-6-2-1-3-7-11/h1-10H,(H2,20,21,22)/b19-10-
InChIKeyWPISNVQHFONZAC-GRSHGNNSSA-N
XLogP4.03
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 54.03
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

4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid
CID 6016961
1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7949163
N-[4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 7937343
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934459
1-[(Z)-(2-chlorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934399
1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2370506
1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934474
N-[(Z)-benzylideneamino]-2-(trifluoromethyl)aniline
CID 6305730
1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 136746274
1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 45033850
1-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934391
1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2391067

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 7934396) is 1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccccc1NC(=S)N/N=C\c1ccccc1.
What is the InChIKey of 1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is WPISNVQHFONZAC-GRSHGNNSSA-N. The full InChI is InChI=1S/C15H12F3N3S/c16-15(17,18)12-8-4-5-9-13(12)20-14(22)21-19-10-11-6-2-1-3-7-11/h1-10H,(H2,20,21,22)/b19-10-.
What are the key properties of 1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 323.34 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 7934396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).