N'-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,4-diamine

C13H17FN4S — CID 66878478

IUPACN'-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,4-diamine
SMILESNCCCCNc1nc(Cc2ccccc2F)ns1
InChIInChI=1S/C13H17FN4S/c14-11-6-2-1-5-10(11)9-12-17-13(19-18-12)16-8-4-3-7-15/h1-2,5-6H,3-4,7-9,15H2,(H,16,17,18)
InChIKeyJFZOTGXIQLMIME-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.42
Rot. Bonds7

About N'-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,4-diamine

N'-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,4-diamine (PubChem CID 66878478) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is N'-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,4-diamine
PubChem CID66878478
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC NameN'-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,4-diamine
SMILESNCCCCNc1nc(Cc2ccccc2F)ns1
InChIInChI=1S/C13H17FN4S/c14-11-6-2-1-5-10(11)9-12-17-13(19-18-12)16-8-4-3-7-15/h1-2,5-6H,3-4,7-9,15H2,(H,16,17,18)
InChIKeyJFZOTGXIQLMIME-UHFFFAOYSA-N
XLogP2.42
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,4-diamine?
The IUPAC name of N'-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,4-diamine (CID 66878478) is N'-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,4-diamine.
What is the SMILES notation for N'-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,4-diamine?
The canonical SMILES for N'-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,4-diamine is NCCCCNc1nc(Cc2ccccc2F)ns1.
What is the InChIKey of N'-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,4-diamine?
The InChIKey is JFZOTGXIQLMIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c14-11-6-2-1-5-10(11)9-12-17-13(19-18-12)16-8-4-3-7-15/h1-2,5-6H,3-4,7-9,15H2,(H,16,17,18).
What are the key properties of N'-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,4-diamine?
N'-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,4-diamine has a molecular weight of 280.37 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,4-diamine is sourced from PubChem (CID 66878478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).