N-(2,3,5,6-tetrafluorophenyl)thian-3-amine

C11H11F4NS — CID 107643661

IUPACN-(2,3,5,6-tetrafluorophenyl)thian-3-amine
SMILESFc1cc(F)c(F)c(NC2CCCSC2)c1F
InChIInChI=1S/C11H11F4NS/c12-7-4-8(13)10(15)11(9(7)14)16-6-2-1-3-17-5-6/h4,6,16H,1-3,5H2
InChIKeyZFEVCVIBUUPGPS-UHFFFAOYSA-N
MW265.27 g/mol
LogP3.55
Rot. Bonds2

About N-(2,3,5,6-tetrafluorophenyl)thian-3-amine

N-(2,3,5,6-tetrafluorophenyl)thian-3-amine (PubChem CID 107643661) has the molecular formula C11H11F4NS and a molecular weight of 265.27 g/mol. Its IUPAC name is N-(2,3,5,6-tetrafluorophenyl)thian-3-amine.

Molecular Properties

Compound NameN-(2,3,5,6-tetrafluorophenyl)thian-3-amine
PubChem CID107643661
Molecular FormulaC11H11F4NS
Molecular Weight265.27 g/mol
Exact Mass265.05
IUPAC NameN-(2,3,5,6-tetrafluorophenyl)thian-3-amine
SMILESFc1cc(F)c(F)c(NC2CCCSC2)c1F
InChIInChI=1S/C11H11F4NS/c12-7-4-8(13)10(15)11(9(7)14)16-6-2-1-3-17-5-6/h4,6,16H,1-3,5H2
InChIKeyZFEVCVIBUUPGPS-UHFFFAOYSA-N
XLogP3.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,5,6-tetrafluorophenyl)thian-3-amine?
The IUPAC name of N-(2,3,5,6-tetrafluorophenyl)thian-3-amine (CID 107643661) is N-(2,3,5,6-tetrafluorophenyl)thian-3-amine.
What is the SMILES notation for N-(2,3,5,6-tetrafluorophenyl)thian-3-amine?
The canonical SMILES for N-(2,3,5,6-tetrafluorophenyl)thian-3-amine is Fc1cc(F)c(F)c(NC2CCCSC2)c1F.
What is the InChIKey of N-(2,3,5,6-tetrafluorophenyl)thian-3-amine?
The InChIKey is ZFEVCVIBUUPGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NS/c12-7-4-8(13)10(15)11(9(7)14)16-6-2-1-3-17-5-6/h4,6,16H,1-3,5H2.
What are the key properties of N-(2,3,5,6-tetrafluorophenyl)thian-3-amine?
N-(2,3,5,6-tetrafluorophenyl)thian-3-amine has a molecular weight of 265.27 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,5,6-tetrafluorophenyl)thian-3-amine is sourced from PubChem (CID 107643661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).