N-(4-fluorophenyl)sulfanyl-2-(furan-2-yl)-4-(methylaminomethyl)aniline

C18H17FN2OS — CID 167245466

IUPACN-(4-fluorophenyl)sulfanyl-2-(furan-2-yl)-4-(methylaminomethyl)aniline
SMILESCNCc1ccc(NSc2ccc(F)cc2)c(-c2ccco2)c1
InChIInChI=1S/C18H17FN2OS/c1-20-12-13-4-9-17(16(11-13)18-3-2-10-22-18)21-23-15-7-5-14(19)6-8-15/h2-11,20-21H,12H2,1H3
InChIKeyZWKWUCVBGIPPSR-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.92
Rot. Bonds6

About N-(4-fluorophenyl)sulfanyl-2-(furan-2-yl)-4-(methylaminomethyl)aniline

N-(4-fluorophenyl)sulfanyl-2-(furan-2-yl)-4-(methylaminomethyl)aniline (PubChem CID 167245466) has the molecular formula C18H17FN2OS and a molecular weight of 328.41 g/mol. Its IUPAC name is N-(4-fluorophenyl)sulfanyl-2-(furan-2-yl)-4-(methylaminomethyl)aniline.

Molecular Properties

Compound NameN-(4-fluorophenyl)sulfanyl-2-(furan-2-yl)-4-(methylaminomethyl)aniline
PubChem CID167245466
Molecular FormulaC18H17FN2OS
Molecular Weight328.41 g/mol
Exact Mass328.10
IUPAC NameN-(4-fluorophenyl)sulfanyl-2-(furan-2-yl)-4-(methylaminomethyl)aniline
SMILESCNCc1ccc(NSc2ccc(F)cc2)c(-c2ccco2)c1
InChIInChI=1S/C18H17FN2OS/c1-20-12-13-4-9-17(16(11-13)18-3-2-10-22-18)21-23-15-7-5-14(19)6-8-15/h2-11,20-21H,12H2,1H3
InChIKeyZWKWUCVBGIPPSR-UHFFFAOYSA-N
XLogP4.92
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)sulfanyl-2-(furan-2-yl)-4-(methylaminomethyl)aniline?
The IUPAC name of N-(4-fluorophenyl)sulfanyl-2-(furan-2-yl)-4-(methylaminomethyl)aniline (CID 167245466) is N-(4-fluorophenyl)sulfanyl-2-(furan-2-yl)-4-(methylaminomethyl)aniline.
What is the SMILES notation for N-(4-fluorophenyl)sulfanyl-2-(furan-2-yl)-4-(methylaminomethyl)aniline?
The canonical SMILES for N-(4-fluorophenyl)sulfanyl-2-(furan-2-yl)-4-(methylaminomethyl)aniline is CNCc1ccc(NSc2ccc(F)cc2)c(-c2ccco2)c1.
What is the InChIKey of N-(4-fluorophenyl)sulfanyl-2-(furan-2-yl)-4-(methylaminomethyl)aniline?
The InChIKey is ZWKWUCVBGIPPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2OS/c1-20-12-13-4-9-17(16(11-13)18-3-2-10-22-18)21-23-15-7-5-14(19)6-8-15/h2-11,20-21H,12H2,1H3.
What are the key properties of N-(4-fluorophenyl)sulfanyl-2-(furan-2-yl)-4-(methylaminomethyl)aniline?
N-(4-fluorophenyl)sulfanyl-2-(furan-2-yl)-4-(methylaminomethyl)aniline has a molecular weight of 328.41 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)sulfanyl-2-(furan-2-yl)-4-(methylaminomethyl)aniline is sourced from PubChem (CID 167245466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).