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

C12H15FN4S — CID 66878471

IUPACN'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
SMILESNCCCNc1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C12H15FN4S/c13-10-4-2-9(3-5-10)8-11-16-12(18-17-11)15-7-1-6-14/h2-5H,1,6-8,14H2,(H,15,16,17)
InChIKeyZVSJMEVZRKKVAG-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.03
Rot. Bonds6

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

N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine (PubChem CID 66878471) has the molecular formula C12H15FN4S and a molecular weight of 266.35 g/mol. Its IUPAC name is N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
PubChem CID66878471
Molecular FormulaC12H15FN4S
Molecular Weight266.35 g/mol
Exact Mass266.10
IUPAC NameN'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
SMILESNCCCNc1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C12H15FN4S/c13-10-4-2-9(3-5-10)8-11-16-12(18-17-11)15-7-1-6-14/h2-5H,1,6-8,14H2,(H,15,16,17)
InChIKeyZVSJMEVZRKKVAG-UHFFFAOYSA-N
XLogP2.03
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.03
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-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The IUPAC name of N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine (CID 66878471) is N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The canonical SMILES for N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine is NCCCNc1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The InChIKey is ZVSJMEVZRKKVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4S/c13-10-4-2-9(3-5-10)8-11-16-12(18-17-11)15-7-1-6-14/h2-5H,1,6-8,14H2,(H,15,16,17).
What are the key properties of N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine has a molecular weight of 266.35 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine is sourced from PubChem (CID 66878471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).