N-[(2-ethylsulfanyl-3-methylimidazol-4-yl)methylideneamino]-4-fluoroaniline

C13H15FN4S — CID 2767628

IUPACN-[(2-ethylsulfanyl-3-methylimidazol-4-yl)methylideneamino]-4-fluoroaniline
SMILESCCSc1ncc(C=NNc2ccc(F)cc2)n1C
InChIInChI=1S/C13H15FN4S/c1-3-19-13-15-8-12(18(13)2)9-16-17-11-6-4-10(14)5-7-11/h4-9,17H,3H2,1-2H3
InChIKeyULUURUUCUDPYGK-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.12
Rot. Bonds5

About N-[(2-ethylsulfanyl-3-methylimidazol-4-yl)methylideneamino]-4-fluoroaniline

N-[(2-ethylsulfanyl-3-methylimidazol-4-yl)methylideneamino]-4-fluoroaniline (PubChem CID 2767628) has the molecular formula C13H15FN4S and a molecular weight of 278.36 g/mol. Its IUPAC name is N-[(2-ethylsulfanyl-3-methylimidazol-4-yl)methylideneamino]-4-fluoroaniline.

Molecular Properties

Compound NameN-[(2-ethylsulfanyl-3-methylimidazol-4-yl)methylideneamino]-4-fluoroaniline
PubChem CID2767628
Molecular FormulaC13H15FN4S
Molecular Weight278.36 g/mol
Exact Mass278.10
IUPAC NameN-[(2-ethylsulfanyl-3-methylimidazol-4-yl)methylideneamino]-4-fluoroaniline
SMILESCCSc1ncc(C=NNc2ccc(F)cc2)n1C
InChIInChI=1S/C13H15FN4S/c1-3-19-13-15-8-12(18(13)2)9-16-17-11-6-4-10(14)5-7-11/h4-9,17H,3H2,1-2H3
InChIKeyULUURUUCUDPYGK-UHFFFAOYSA-N
XLogP3.12
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylsulfanyl-3-methylimidazol-4-yl)methylideneamino]-4-fluoroaniline?
The IUPAC name of N-[(2-ethylsulfanyl-3-methylimidazol-4-yl)methylideneamino]-4-fluoroaniline (CID 2767628) is N-[(2-ethylsulfanyl-3-methylimidazol-4-yl)methylideneamino]-4-fluoroaniline.
What is the SMILES notation for N-[(2-ethylsulfanyl-3-methylimidazol-4-yl)methylideneamino]-4-fluoroaniline?
The canonical SMILES for N-[(2-ethylsulfanyl-3-methylimidazol-4-yl)methylideneamino]-4-fluoroaniline is CCSc1ncc(C=NNc2ccc(F)cc2)n1C.
What is the InChIKey of N-[(2-ethylsulfanyl-3-methylimidazol-4-yl)methylideneamino]-4-fluoroaniline?
The InChIKey is ULUURUUCUDPYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4S/c1-3-19-13-15-8-12(18(13)2)9-16-17-11-6-4-10(14)5-7-11/h4-9,17H,3H2,1-2H3.
What are the key properties of N-[(2-ethylsulfanyl-3-methylimidazol-4-yl)methylideneamino]-4-fluoroaniline?
N-[(2-ethylsulfanyl-3-methylimidazol-4-yl)methylideneamino]-4-fluoroaniline has a molecular weight of 278.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylsulfanyl-3-methylimidazol-4-yl)methylideneamino]-4-fluoroaniline is sourced from PubChem (CID 2767628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).