2-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-4-fluoroaniline

C13H14FN3S — CID 79143950

IUPAC2-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1SCc1cncn1C1CC1
InChIInChI=1S/C13H14FN3S/c14-9-1-4-12(15)13(5-9)18-7-11-6-16-8-17(11)10-2-3-10/h1,4-6,8,10H,2-3,7,15H2
InChIKeyLULMRWZGXLXFTQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.23
Rot. Bonds4

About 2-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-4-fluoroaniline

2-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-4-fluoroaniline (PubChem CID 79143950) has the molecular formula C13H14FN3S and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-4-fluoroaniline
PubChem CID79143950
Molecular FormulaC13H14FN3S
Molecular Weight263.34 g/mol
Exact Mass263.09
IUPAC Name2-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1SCc1cncn1C1CC1
InChIInChI=1S/C13H14FN3S/c14-9-1-4-12(15)13(5-9)18-7-11-6-16-8-17(11)10-2-3-10/h1,4-6,8,10H,2-3,7,15H2
InChIKeyLULMRWZGXLXFTQ-UHFFFAOYSA-N
XLogP3.23
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-4-fluoroaniline?
The IUPAC name of 2-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-4-fluoroaniline (CID 79143950) is 2-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-4-fluoroaniline?
The canonical SMILES for 2-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-4-fluoroaniline is Nc1ccc(F)cc1SCc1cncn1C1CC1.
What is the InChIKey of 2-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-4-fluoroaniline?
The InChIKey is LULMRWZGXLXFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3S/c14-9-1-4-12(15)13(5-9)18-7-11-6-16-8-17(11)10-2-3-10/h1,4-6,8,10H,2-3,7,15H2.
What are the key properties of 2-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-4-fluoroaniline?
2-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-4-fluoroaniline has a molecular weight of 263.34 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-4-fluoroaniline is sourced from PubChem (CID 79143950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).