1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

C14H11F3N4S — CID 7949163

IUPAC1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)N/N=C\c1ccncc1
InChIInChI=1S/C14H11F3N4S/c15-14(16,17)11-3-1-2-4-12(11)20-13(22)21-19-9-10-5-7-18-8-6-10/h1-9H,(H2,20,21,22)/b19-9-
InChIKeyOZQVGBLZPZQZCL-OCKHKDLRSA-N
MW324.33 g/mol
LogP3.42
Rot. Bonds3

About 1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 7949163) has the molecular formula C14H11F3N4S and a molecular weight of 324.33 g/mol. Its IUPAC name is 1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID7949163
Molecular FormulaC14H11F3N4S
Molecular Weight324.33 g/mol
Exact Mass324.07
IUPAC Name1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)N/N=C\c1ccncc1
InChIInChI=1S/C14H11F3N4S/c15-14(16,17)11-3-1-2-4-12(11)20-13(22)21-19-9-10-5-7-18-8-6-10/h1-9H,(H2,20,21,22)/b19-9-
InChIKeyOZQVGBLZPZQZCL-OCKHKDLRSA-N
XLogP3.42
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934396
4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid
CID 6016961
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-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934474
1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2370506
1-(2,4-difluorophenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea
CID 27484864
1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 45033850
1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2391067
1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 136746274
1-methyl-3-(pyridin-4-ylmethylideneamino)thiourea
CID 4109336

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 7949163) is 1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccccc1NC(=S)N/N=C\c1ccncc1.
What is the InChIKey of 1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is OZQVGBLZPZQZCL-OCKHKDLRSA-N. The full InChI is InChI=1S/C14H11F3N4S/c15-14(16,17)11-3-1-2-4-12(11)20-13(22)21-19-9-10-5-7-18-8-6-10/h1-9H,(H2,20,21,22)/b19-9-.
What are the key properties of 1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 324.33 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 7949163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).