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

C12H15FN4S — CID 66878233

IUPAC1-N-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,2-diamine
SMILESCC(N)CNc1nc(Cc2cccc(F)c2)ns1
InChIInChI=1S/C12H15FN4S/c1-8(14)7-15-12-16-11(17-18-12)6-9-3-2-4-10(13)5-9/h2-5,8H,6-7,14H2,1H3,(H,15,16,17)
InChIKeyWNIPLKJQLNRNSS-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.03
Rot. Bonds5

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

1-N-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,2-diamine (PubChem CID 66878233) has the molecular formula C12H15FN4S and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-N-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,2-diamine
PubChem CID66878233
Molecular FormulaC12H15FN4S
Molecular Weight266.34 g/mol
Exact Mass266.10
IUPAC Name1-N-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,2-diamine
SMILESCC(N)CNc1nc(Cc2cccc(F)c2)ns1
InChIInChI=1S/C12H15FN4S/c1-8(14)7-15-12-16-11(17-18-12)6-9-3-2-4-10(13)5-9/h2-5,8H,6-7,14H2,1H3,(H,15,16,17)
InChIKeyWNIPLKJQLNRNSS-UHFFFAOYSA-N
XLogP2.03
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzyl-1,2,4-thiadiazol-5-amine
CID 605593
N-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 70975288
3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-1,2,4-thiadiazol-5-amine
CID 3920694
3-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-1,2,4-thiadiazol-5-amine
CID 8065271
N-[1-(4-chlorophenyl)propan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 70975023
2-[4-[3-[(4-Methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanamine
CID 811231
5-(1,4-Diazepan-1-yl)-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
CID 811234
5-(1,4-Diazepan-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 3935860
N-ethyl-3-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine
CID 65269146
[1-(3-Benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methanamine
CID 811228
2-[4-(3-Benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanamine
CID 811229
N-Ethyl-3-phenyl-1,2,4-thiadiazol-5-amine
CID 12725098

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,2-diamine?
The IUPAC name of 1-N-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,2-diamine (CID 66878233) is 1-N-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,2-diamine.
What is the SMILES notation for 1-N-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,2-diamine?
The canonical SMILES for 1-N-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,2-diamine is CC(N)CNc1nc(Cc2cccc(F)c2)ns1.
What is the InChIKey of 1-N-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,2-diamine?
The InChIKey is WNIPLKJQLNRNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4S/c1-8(14)7-15-12-16-11(17-18-12)6-9-3-2-4-10(13)5-9/h2-5,8H,6-7,14H2,1H3,(H,15,16,17).
What are the key properties of 1-N-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,2-diamine?
1-N-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,2-diamine has a molecular weight of 266.34 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,2-diamine is sourced from PubChem (CID 66878233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).