tert-butyl-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]amino]-oxidosulfanium

C20H24FNOS — CID 174151665

IUPACtert-butyl-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC(c1ccccc1)c1ccc(C2CC2)c(F)c1
InChIInChI=1S/C20H24FNOS/c1-20(2,3)24(23)22-19(15-7-5-4-6-8-15)16-11-12-17(14-9-10-14)18(21)13-16/h4-8,11-14,19,22H,9-10H2,1-3H3
InChIKeyZEFRILHVIXNXSJ-UHFFFAOYSA-N
MW345.48 g/mol
LogP4.84
Rot. Bonds5

About tert-butyl-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]amino]-oxidosulfanium

tert-butyl-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]amino]-oxidosulfanium (PubChem CID 174151665) has the molecular formula C20H24FNOS and a molecular weight of 345.48 g/mol. Its IUPAC name is tert-butyl-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]amino]-oxidosulfanium
PubChem CID174151665
Molecular FormulaC20H24FNOS
Molecular Weight345.48 g/mol
Exact Mass345.16
IUPAC Nametert-butyl-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC(c1ccccc1)c1ccc(C2CC2)c(F)c1
InChIInChI=1S/C20H24FNOS/c1-20(2,3)24(23)22-19(15-7-5-4-6-8-15)16-11-12-17(14-9-10-14)18(21)13-16/h4-8,11-14,19,22H,9-10H2,1-3H3
InChIKeyZEFRILHVIXNXSJ-UHFFFAOYSA-N
XLogP4.84
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]amino]-oxidosulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]amino]-oxidosulfanium (CID 174151665) is tert-butyl-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])NC(c1ccccc1)c1ccc(C2CC2)c(F)c1.
What is the InChIKey of tert-butyl-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]amino]-oxidosulfanium?
The InChIKey is ZEFRILHVIXNXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNOS/c1-20(2,3)24(23)22-19(15-7-5-4-6-8-15)16-11-12-17(14-9-10-14)18(21)13-16/h4-8,11-14,19,22H,9-10H2,1-3H3.
What are the key properties of tert-butyl-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]amino]-oxidosulfanium?
tert-butyl-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]amino]-oxidosulfanium has a molecular weight of 345.48 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]amino]-oxidosulfanium is sourced from PubChem (CID 174151665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).