N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine

C15H21FN4S — CID 66878239

IUPACN'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine
SMILESNCCCCCCNc1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C15H21FN4S/c16-13-7-5-12(6-8-13)11-14-19-15(21-20-14)18-10-4-2-1-3-9-17/h5-8H,1-4,9-11,17H2,(H,18,19,20)
InChIKeyDEUSJSJHIXGMFW-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.20
Rot. Bonds9

About N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine

N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine (PubChem CID 66878239) has the molecular formula C15H21FN4S and a molecular weight of 308.43 g/mol. Its IUPAC name is N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine
PubChem CID66878239
Molecular FormulaC15H21FN4S
Molecular Weight308.43 g/mol
Exact Mass308.15
IUPAC NameN'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine
SMILESNCCCCCCNc1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C15H21FN4S/c16-13-7-5-12(6-8-13)11-14-19-15(21-20-14)18-10-4-2-1-3-9-17/h5-8H,1-4,9-11,17H2,(H,18,19,20)
InChIKeyDEUSJSJHIXGMFW-UHFFFAOYSA-N
XLogP3.20
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.20
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]hexane-1,6-diamine?
The IUPAC name of N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine (CID 66878239) is N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine.
What is the SMILES notation for N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine?
The canonical SMILES for N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine is NCCCCCCNc1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine?
The InChIKey is DEUSJSJHIXGMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4S/c16-13-7-5-12(6-8-13)11-14-19-15(21-20-14)18-10-4-2-1-3-9-17/h5-8H,1-4,9-11,17H2,(H,18,19,20).
What are the key properties of N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine?
N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine has a molecular weight of 308.43 g/mol, XLogP of 3.20, 9 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]hexane-1,6-diamine is sourced from PubChem (CID 66878239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).