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

C18H24FN3OS — CID 168617375

IUPACN-[[3-fluoro-4-(hexoxymethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCCCCCCOCc1ccc(C=NNc2nc(C)cs2)cc1F
InChIInChI=1S/C18H24FN3OS/c1-3-4-5-6-9-23-12-16-8-7-15(10-17(16)19)11-20-22-18-21-14(2)13-24-18/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,21,22)
InChIKeyJIUXFZNQAJHDOZ-UHFFFAOYSA-N
MW349.48 g/mol
LogP5.13
Rot. Bonds10

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

N-[[3-fluoro-4-(hexoxymethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168617375) has the molecular formula C18H24FN3OS and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[[3-fluoro-4-(hexoxymethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(hexoxymethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168617375
Molecular FormulaC18H24FN3OS
Molecular Weight349.48 g/mol
Exact Mass349.16
IUPAC NameN-[[3-fluoro-4-(hexoxymethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCCCCCCOCc1ccc(C=NNc2nc(C)cs2)cc1F
InChIInChI=1S/C18H24FN3OS/c1-3-4-5-6-9-23-12-16-8-7-15(10-17(16)19)11-20-22-18-21-14(2)13-24-18/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,21,22)
InChIKeyJIUXFZNQAJHDOZ-UHFFFAOYSA-N
XLogP5.13
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluoro-3-pentoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617263
4-methyl-N-[(4-methyl-3-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 168617551
N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617952
ethyl 2-[2-[2-[[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623322
N-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 71950877
4-methyl-N-[(2-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 74170462
4-methyl-N-[(Z)-(2-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 42421877
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 40548174
2-N-[[4-(cyclohexyloxymethyl)-3-fluorophenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626145
N-[[4-(pentoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577123
N-[(3-fluoro-5-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617307
2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626008

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(hexoxymethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[3-fluoro-4-(hexoxymethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168617375) is N-[[3-fluoro-4-(hexoxymethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[3-fluoro-4-(hexoxymethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[3-fluoro-4-(hexoxymethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is CCCCCCOCc1ccc(C=NNc2nc(C)cs2)cc1F.
What is the InChIKey of N-[[3-fluoro-4-(hexoxymethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is JIUXFZNQAJHDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3OS/c1-3-4-5-6-9-23-12-16-8-7-15(10-17(16)19)11-20-22-18-21-14(2)13-24-18/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,21,22).
What are the key properties of N-[[3-fluoro-4-(hexoxymethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[[3-fluoro-4-(hexoxymethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 349.48 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(hexoxymethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168617375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).