2-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C12H11F3N4OS — CID 168627336

IUPAC2-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2cccc(OCC(F)(F)F)c2)n1
InChIInChI=1S/C12H11F3N4OS/c13-12(14,15)7-20-9-3-1-2-8(4-9)5-17-19-11-18-10(16)6-21-11/h1-6H,7,16H2,(H,18,19)
InChIKeyFWUDHLUJGKPEJY-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.11
Rot. Bonds5

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

2-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168627336) has the molecular formula C12H11F3N4OS and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168627336
Molecular FormulaC12H11F3N4OS
Molecular Weight316.31 g/mol
Exact Mass316.06
IUPAC Name2-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2cccc(OCC(F)(F)F)c2)n1
InChIInChI=1S/C12H11F3N4OS/c13-12(14,15)7-20-9-3-1-2-8(4-9)5-17-19-11-18-10(16)6-21-11/h1-6H,7,16H2,(H,18,19)
InChIKeyFWUDHLUJGKPEJY-UHFFFAOYSA-N
XLogP3.11
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-N-[[3-(methoxymethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625808
2-N-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627147
2-N-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627876
2-N-[[3-[(2-bromophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627303
2-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626867
2-N-[(3-butan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627054
2-N-[[3-(3-morpholin-4-ylpropoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627165
2-N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627613
2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627477
2-N-[[3-(prop-2-enoxymethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626078
4-phenyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168577559
2-N-[[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626534

Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168627336) is 2-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is Nc1csc(NN=Cc2cccc(OCC(F)(F)F)c2)n1.
What is the InChIKey of 2-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is FWUDHLUJGKPEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4OS/c13-12(14,15)7-20-9-3-1-2-8(4-9)5-17-19-11-18-10(16)6-21-11/h1-6H,7,16H2,(H,18,19).
What are the key properties of 2-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 316.31 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168627336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).