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

C13H14FN3S — CID 66153688

IUPAC4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2cncn2C2CC2)c(F)c1
InChIInChI=1S/C13H14FN3S/c14-12-5-9(15)1-4-13(12)18-7-11-6-16-8-17(11)10-2-3-10/h1,4-6,8,10H,2-3,7,15H2
InChIKeyZIZVPMZSUDRIEY-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.23
Rot. Bonds4

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

4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-3-fluoroaniline (PubChem CID 66153688) has the molecular formula C13H14FN3S and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-3-fluoroaniline
PubChem CID66153688
Molecular FormulaC13H14FN3S
Molecular Weight263.34 g/mol
Exact Mass263.09
IUPAC Name4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2cncn2C2CC2)c(F)c1
InChIInChI=1S/C13H14FN3S/c14-12-5-9(15)1-4-13(12)18-7-11-6-16-8-17(11)10-2-3-10/h1,4-6,8,10H,2-3,7,15H2
InChIKeyZIZVPMZSUDRIEY-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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Related Compounds

3-[3-(1H-imidazol-1-yl)propyl]-1-[4-(methylsulfanyl)phenyl]thiourea
CID 6539187
4-[(1-methyl-1H-imidazol-2-yl)thio]aniline
CID 609601
3-(4-Aminophenyl)sulfonyl-2-(4-methylimidazol-1-yl)propan-1-ol
CID 164615710
4-Methyl-1-(4-methylsulfonylphenyl)imidazole
CID 11514196
Fluorphenylhistamine
CID 114716806
5-Methyl-1-(4-methylsulfonylphenyl)imidazole
CID 11630051
1-(4-Methylsulfanylphenyl)imidazole
CID 11401256
1-[4-(Difluoromethylsulfanyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea
CID 3912567
2-fluoro-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylaniline
CID 4159370
1-(4-Methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 18543967
4-[4-(4-Fluorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylaniline
CID 20282357
4-Amino-2-fluorophenyl 1-methylimidazol-2-yl sulphide
CID 28972767

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-3-fluoroaniline?
The IUPAC name of 4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-3-fluoroaniline (CID 66153688) is 4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-3-fluoroaniline?
The canonical SMILES for 4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-3-fluoroaniline is Nc1ccc(SCc2cncn2C2CC2)c(F)c1.
What is the InChIKey of 4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-3-fluoroaniline?
The InChIKey is ZIZVPMZSUDRIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3S/c14-12-5-9(15)1-4-13(12)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 4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-3-fluoroaniline?
4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-3-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 4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-3-fluoroaniline is sourced from PubChem (CID 66153688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).