N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine

C13H16FN3S2 — CID 63808752

IUPACN-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1Sc1nnc(C)s1
InChIInChI=1S/C13H16FN3S2/c1-3-6-15-8-10-7-11(14)4-5-12(10)19-13-17-16-9(2)18-13/h4-5,7,15H,3,6,8H2,1-2H3
InChIKeyXKAYBDACTUFGDT-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.64
Rot. Bonds6

About N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine

N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine (PubChem CID 63808752) has the molecular formula C13H16FN3S2 and a molecular weight of 297.42 g/mol. Its IUPAC name is N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
PubChem CID63808752
Molecular FormulaC13H16FN3S2
Molecular Weight297.42 g/mol
Exact Mass297.08
IUPAC NameN-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1Sc1nnc(C)s1
InChIInChI=1S/C13H16FN3S2/c1-3-6-15-8-10-7-11(14)4-5-12(10)19-13-17-16-9(2)18-13/h4-5,7,15H,3,6,8H2,1-2H3
InChIKeyXKAYBDACTUFGDT-UHFFFAOYSA-N
XLogP3.64
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63807872
N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 63808217
N-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine
CID 106926785
N-[[5-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 114864426
N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 115383871
N-[(5-fluoro-2-pyridin-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 55240383
N-methyl-1-[5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanamine
CID 114055412
N-[[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 114001114
5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 114864204
N-[[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 115383921
N-[[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63813190
1-[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]-N-methylethanamine
CID 60877704

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine (CID 63808752) is N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine is CCCNCc1cc(F)ccc1Sc1nnc(C)s1.
What is the InChIKey of N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine?
The InChIKey is XKAYBDACTUFGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S2/c1-3-6-15-8-10-7-11(14)4-5-12(10)19-13-17-16-9(2)18-13/h4-5,7,15H,3,6,8H2,1-2H3.
What are the key properties of N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine?
N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine has a molecular weight of 297.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63808752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).