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

C13H17FN4S — CID 66879071

IUPAC2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine
SMILESCCC(CN)Nc1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C13H17FN4S/c1-2-11(8-15)16-13-17-12(18-19-13)7-9-3-5-10(14)6-4-9/h3-6,11H,2,7-8,15H2,1H3,(H,16,17,18)
InChIKeyUWCNLAPAASISBW-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.42
Rot. Bonds6

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

2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine (PubChem CID 66879071) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine.

Molecular Properties

Compound Name2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine
PubChem CID66879071
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC Name2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine
SMILESCCC(CN)Nc1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C13H17FN4S/c1-2-11(8-15)16-13-17-12(18-19-13)7-9-3-5-10(14)6-4-9/h3-6,11H,2,7-8,15H2,1H3,(H,16,17,18)
InChIKeyUWCNLAPAASISBW-UHFFFAOYSA-N
XLogP2.42
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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

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Related Compounds

3-[(4-fluorophenyl)methyl]-N-(3-methylbutan-2-yl)-1,2,4-thiadiazol-5-amine
CID 42776353
3-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine
CID 66879276
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
CID 69010693
2-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-phenylpropane-1,2-diamine
CID 65277594
3-N-(3-benzyl-1,2,4-thiadiazol-5-yl)butane-2,3-diamine
CID 143676361
N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N'-methylethane-1,2-diamine
CID 66878742
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 3946128
3-[(3-fluorophenyl)methyl]-N-methyl-1,2,4-thiadiazol-5-amine
CID 65269198
N-(1-aminobutan-2-yl)-2-(4-fluorophenyl)acetamide
CID 63753722
3-ethyl-N-hex-5-yn-3-yl-1,2,4-thiadiazol-5-amine
CID 115681041
N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 66878768
N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
CID 66879142

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine?
The IUPAC name of 2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine (CID 66879071) is 2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine.
What is the SMILES notation for 2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine?
The canonical SMILES for 2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine is CCC(CN)Nc1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of 2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine?
The InChIKey is UWCNLAPAASISBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-2-11(8-15)16-13-17-12(18-19-13)7-9-3-5-10(14)6-4-9/h3-6,11H,2,7-8,15H2,1H3,(H,16,17,18).
What are the key properties of 2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine?
2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine has a molecular weight of 280.37 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine is sourced from PubChem (CID 66879071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).