N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine

C15H21FN4S — CID 66878322

IUPACN'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine
SMILESCc1cc(Cc2nsc(NCCCCCN)n2)ccc1F
InChIInChI=1S/C15H21FN4S/c1-11-9-12(5-6-13(11)16)10-14-19-15(21-20-14)18-8-4-2-3-7-17/h5-6,9H,2-4,7-8,10,17H2,1H3,(H,18,19,20)
InChIKeyVZQONWGPZYXQLJ-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.12
Rot. Bonds8

About N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine

N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine (PubChem CID 66878322) has the molecular formula C15H21FN4S and a molecular weight of 308.43 g/mol. Its IUPAC name is N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine
PubChem CID66878322
Molecular FormulaC15H21FN4S
Molecular Weight308.43 g/mol
Exact Mass308.15
IUPAC NameN'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine
SMILESCc1cc(Cc2nsc(NCCCCCN)n2)ccc1F
InChIInChI=1S/C15H21FN4S/c1-11-9-12(5-6-13(11)16)10-14-19-15(21-20-14)18-8-4-2-3-7-17/h5-6,9H,2-4,7-8,10,17H2,1H3,(H,18,19,20)
InChIKeyVZQONWGPZYXQLJ-UHFFFAOYSA-N
XLogP3.12
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.12
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-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine?
The IUPAC name of N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine (CID 66878322) is N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine.
What is the SMILES notation for N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine?
The canonical SMILES for N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine is Cc1cc(Cc2nsc(NCCCCCN)n2)ccc1F.
What is the InChIKey of N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine?
The InChIKey is VZQONWGPZYXQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4S/c1-11-9-12(5-6-13(11)16)10-14-19-15(21-20-14)18-8-4-2-3-7-17/h5-6,9H,2-4,7-8,10,17H2,1H3,(H,18,19,20).
What are the key properties of N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine?
N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine has a molecular weight of 308.43 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine is sourced from PubChem (CID 66878322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).