2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C11H7F5N4S — CID 168627477

IUPAC2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2cc(F)c(C(F)(F)F)c(F)c2)n1
InChIInChI=1S/C11H7F5N4S/c12-6-1-5(2-7(13)9(6)11(14,15)16)3-18-20-10-19-8(17)4-21-10/h1-4H,17H2,(H,19,20)
InChIKeyYNIUFIXJXSRHBO-UHFFFAOYSA-N
MW322.26 g/mol
LogP3.47
Rot. Bonds3

About 2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168627477) has the molecular formula C11H7F5N4S and a molecular weight of 322.26 g/mol. Its IUPAC name is 2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168627477
Molecular FormulaC11H7F5N4S
Molecular Weight322.26 g/mol
Exact Mass322.03
IUPAC Name2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2cc(F)c(C(F)(F)F)c(F)c2)n1
InChIInChI=1S/C11H7F5N4S/c12-6-1-5(2-7(13)9(6)11(14,15)16)3-18-20-10-19-8(17)4-21-10/h1-4H,17H2,(H,19,20)
InChIKeyYNIUFIXJXSRHBO-UHFFFAOYSA-N
XLogP3.47
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-fluorophenol
CID 168625668
2-N-[(4-fluoro-3,5-dimethylphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627080
5-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 168625822
2-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625568
2-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625820
2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627908
2-N-[(3-fluoro-4-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625811
2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627932
2-N-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628160
2-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627336
2-N-[(4-chloro-2,3,6-trifluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628077
2-N-[[2,3-difluoro-6-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627946

Frequently Asked Questions

What is the IUPAC name of 2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168627477) is 2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is Nc1csc(NN=Cc2cc(F)c(C(F)(F)F)c(F)c2)n1.
What is the InChIKey of 2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is YNIUFIXJXSRHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5N4S/c12-6-1-5(2-7(13)9(6)11(14,15)16)3-18-20-10-19-8(17)4-21-10/h1-4H,17H2,(H,19,20).
What are the key properties of 2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 322.26 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168627477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).