2,4-difluoro-N-[methylidene(propyl)-λ4-sulfanyl]-3-propan-2-ylaniline

C13H19F2NS — CID 162445203

IUPAC2,4-difluoro-N-[methylidene(propyl)-λ4-sulfanyl]-3-propan-2-ylaniline
SMILESC=S(CCC)Nc1ccc(F)c(C(C)C)c1F
InChIInChI=1S/C13H19F2NS/c1-5-8-17(4)16-11-7-6-10(14)12(9(2)3)13(11)15/h6-7,9,16H,4-5,8H2,1-3H3
InChIKeyZEWNQUCRQOAMRC-UHFFFAOYSA-N
MW259.37 g/mol
LogP4.53
Rot. Bonds5

About 2,4-difluoro-N-[methylidene(propyl)-λ4-sulfanyl]-3-propan-2-ylaniline

2,4-difluoro-N-[methylidene(propyl)-λ4-sulfanyl]-3-propan-2-ylaniline (PubChem CID 162445203) has the molecular formula C13H19F2NS and a molecular weight of 259.37 g/mol. Its IUPAC name is 2,4-difluoro-N-[methylidene(propyl)-λ4-sulfanyl]-3-propan-2-ylaniline.

Molecular Properties

Compound Name2,4-difluoro-N-[methylidene(propyl)-λ4-sulfanyl]-3-propan-2-ylaniline
PubChem CID162445203
Molecular FormulaC13H19F2NS
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2,4-difluoro-N-[methylidene(propyl)-λ4-sulfanyl]-3-propan-2-ylaniline
SMILESC=S(CCC)Nc1ccc(F)c(C(C)C)c1F
InChIInChI=1S/C13H19F2NS/c1-5-8-17(4)16-11-7-6-10(14)12(9(2)3)13(11)15/h6-7,9,16H,4-5,8H2,1-3H3
InChIKeyZEWNQUCRQOAMRC-UHFFFAOYSA-N
XLogP4.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[methylidene(propyl)-λ4-sulfanyl]-3-propan-2-ylaniline?
The IUPAC name of 2,4-difluoro-N-[methylidene(propyl)-λ4-sulfanyl]-3-propan-2-ylaniline (CID 162445203) is 2,4-difluoro-N-[methylidene(propyl)-λ4-sulfanyl]-3-propan-2-ylaniline.
What is the SMILES notation for 2,4-difluoro-N-[methylidene(propyl)-λ4-sulfanyl]-3-propan-2-ylaniline?
The canonical SMILES for 2,4-difluoro-N-[methylidene(propyl)-λ4-sulfanyl]-3-propan-2-ylaniline is C=S(CCC)Nc1ccc(F)c(C(C)C)c1F.
What is the InChIKey of 2,4-difluoro-N-[methylidene(propyl)-λ4-sulfanyl]-3-propan-2-ylaniline?
The InChIKey is ZEWNQUCRQOAMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NS/c1-5-8-17(4)16-11-7-6-10(14)12(9(2)3)13(11)15/h6-7,9,16H,4-5,8H2,1-3H3.
What are the key properties of 2,4-difluoro-N-[methylidene(propyl)-λ4-sulfanyl]-3-propan-2-ylaniline?
2,4-difluoro-N-[methylidene(propyl)-λ4-sulfanyl]-3-propan-2-ylaniline has a molecular weight of 259.37 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[methylidene(propyl)-λ4-sulfanyl]-3-propan-2-ylaniline is sourced from PubChem (CID 162445203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).