N-propyl-4-[(2,3,5,6-tetrafluorophenoxy)methyl]thiadiazol-5-amine

C12H11F4N3OS — CID 103290199

IUPACN-propyl-4-[(2,3,5,6-tetrafluorophenoxy)methyl]thiadiazol-5-amine
SMILESCCCNc1snnc1COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H11F4N3OS/c1-2-3-17-12-8(18-19-21-12)5-20-11-9(15)6(13)4-7(14)10(11)16/h4,17H,2-3,5H2,1H3
InChIKeyNPDBDBHPFMAQLU-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.50
Rot. Bonds6

About N-propyl-4-[(2,3,5,6-tetrafluorophenoxy)methyl]thiadiazol-5-amine

N-propyl-4-[(2,3,5,6-tetrafluorophenoxy)methyl]thiadiazol-5-amine (PubChem CID 103290199) has the molecular formula C12H11F4N3OS and a molecular weight of 321.30 g/mol. Its IUPAC name is N-propyl-4-[(2,3,5,6-tetrafluorophenoxy)methyl]thiadiazol-5-amine.

Molecular Properties

Compound NameN-propyl-4-[(2,3,5,6-tetrafluorophenoxy)methyl]thiadiazol-5-amine
PubChem CID103290199
Molecular FormulaC12H11F4N3OS
Molecular Weight321.30 g/mol
Exact Mass321.06
IUPAC NameN-propyl-4-[(2,3,5,6-tetrafluorophenoxy)methyl]thiadiazol-5-amine
SMILESCCCNc1snnc1COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H11F4N3OS/c1-2-3-17-12-8(18-19-21-12)5-20-11-9(15)6(13)4-7(14)10(11)16/h4,17H,2-3,5H2,1H3
InChIKeyNPDBDBHPFMAQLU-UHFFFAOYSA-N
XLogP3.50
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-propyl-4-[(2,3,5,6-tetrafluorophenoxy)methyl]thiadiazol-5-amine 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 N-propyl-4-[(2,3,5,6-tetrafluorophenoxy)methyl]thiadiazol-5-amine?
The IUPAC name of N-propyl-4-[(2,3,5,6-tetrafluorophenoxy)methyl]thiadiazol-5-amine (CID 103290199) is N-propyl-4-[(2,3,5,6-tetrafluorophenoxy)methyl]thiadiazol-5-amine.
What is the SMILES notation for N-propyl-4-[(2,3,5,6-tetrafluorophenoxy)methyl]thiadiazol-5-amine?
The canonical SMILES for N-propyl-4-[(2,3,5,6-tetrafluorophenoxy)methyl]thiadiazol-5-amine is CCCNc1snnc1COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of N-propyl-4-[(2,3,5,6-tetrafluorophenoxy)methyl]thiadiazol-5-amine?
The InChIKey is NPDBDBHPFMAQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N3OS/c1-2-3-17-12-8(18-19-21-12)5-20-11-9(15)6(13)4-7(14)10(11)16/h4,17H,2-3,5H2,1H3.
What are the key properties of N-propyl-4-[(2,3,5,6-tetrafluorophenoxy)methyl]thiadiazol-5-amine?
N-propyl-4-[(2,3,5,6-tetrafluorophenoxy)methyl]thiadiazol-5-amine has a molecular weight of 321.30 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-4-[(2,3,5,6-tetrafluorophenoxy)methyl]thiadiazol-5-amine is sourced from PubChem (CID 103290199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).