N-[[3-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

C12H9F3IN3S — CID 168619158

IUPACN-[[3-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2cc(I)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H9F3IN3S/c1-7-6-20-11(18-7)19-17-5-8-2-9(12(13,14)15)4-10(16)3-8/h2-6H,1H3,(H,18,19)
InChIKeyMBEVWMFBBZUAKE-UHFFFAOYSA-N
MW411.19 g/mol
LogP4.52
Rot. Bonds3

About N-[[3-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

N-[[3-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168619158) has the molecular formula C12H9F3IN3S and a molecular weight of 411.19 g/mol. Its IUPAC name is N-[[3-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[3-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168619158
Molecular FormulaC12H9F3IN3S
Molecular Weight411.19 g/mol
Exact Mass410.95
IUPAC NameN-[[3-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2cc(I)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H9F3IN3S/c1-7-6-20-11(18-7)19-17-5-8-2-9(12(13,14)15)4-10(16)3-8/h2-6H,1H3,(H,18,19)
InChIKeyMBEVWMFBBZUAKE-UHFFFAOYSA-N
XLogP4.52
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.19
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[[3-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578036
N-[[2-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619493
N-[(4-fluoro-3,5-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618351
2-bromo-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-(trifluoromethyl)phenol
CID 168619700
N-[[4-iodo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619225
4-methyl-N-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]-1,3-thiazol-2-amine
CID 168619215
N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619386
N-[[2-ethoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619137
N-[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617223
4-methyl-N-[[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168619138
ethyl 2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622616
4-methyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168617644

Frequently Asked Questions

What is the IUPAC name of N-[[3-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[3-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168619158) is N-[[3-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[3-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[3-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is Cc1csc(NN=Cc2cc(I)cc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[[3-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is MBEVWMFBBZUAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3IN3S/c1-7-6-20-11(18-7)19-17-5-8-2-9(12(13,14)15)4-10(16)3-8/h2-6H,1H3,(H,18,19).
What are the key properties of N-[[3-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[[3-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 411.19 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168619158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).