N-[[4-iodo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

C12H9F3IN3OS — CID 168619225

IUPACN-[[4-iodo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2ccc(I)c(OC(F)(F)F)c2)n1
InChIInChI=1S/C12H9F3IN3OS/c1-7-6-21-11(18-7)19-17-5-8-2-3-9(16)10(4-8)20-12(13,14)15/h2-6H,1H3,(H,18,19)
InChIKeyRFVCFVCNZLXDMQ-UHFFFAOYSA-N
MW427.19 g/mol
LogP4.40
Rot. Bonds4

About N-[[4-iodo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

N-[[4-iodo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168619225) has the molecular formula C12H9F3IN3OS and a molecular weight of 427.19 g/mol. Its IUPAC name is N-[[4-iodo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[4-iodo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168619225
Molecular FormulaC12H9F3IN3OS
Molecular Weight427.19 g/mol
Exact Mass426.95
IUPAC NameN-[[4-iodo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2ccc(I)c(OC(F)(F)F)c2)n1
InChIInChI=1S/C12H9F3IN3OS/c1-7-6-21-11(18-7)19-17-5-8-2-3-9(16)10(4-8)20-12(13,14)15/h2-6H,1H3,(H,18,19)
InChIKeyRFVCFVCNZLXDMQ-UHFFFAOYSA-N
XLogP4.40
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.19
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-(trifluoromethoxy)phenol
CID 168619251
N-[[2-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619493
2-N-[(4-iodo-3-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628362
N-[[3-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619158
4-methyl-N-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]-1,3-thiazol-2-amine
CID 168619215
4-methyl-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168616900
4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 4642843
N-[(4-fluoro-3,5-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618351
N-[(4-fluoro-3-pentoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617263
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 40548174
4-methyl-N-[(4-methyl-3-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 168617551
[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
CID 168616854

Frequently Asked Questions

What is the IUPAC name of N-[[4-iodo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[4-iodo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168619225) is N-[[4-iodo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[4-iodo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[4-iodo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is Cc1csc(NN=Cc2ccc(I)c(OC(F)(F)F)c2)n1.
What is the InChIKey of N-[[4-iodo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is RFVCFVCNZLXDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3IN3OS/c1-7-6-21-11(18-7)19-17-5-8-2-3-9(16)10(4-8)20-12(13,14)15/h2-6H,1H3,(H,18,19).
What are the key properties of N-[[4-iodo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[[4-iodo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 427.19 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-iodo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168619225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).