N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine

C13H17FN4S — CID 65272375

IUPACN-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(NCc2ccc(CN)cc2F)n1
InChIInChI=1S/C13H17FN4S/c1-2-3-12-17-13(19-18-12)16-8-10-5-4-9(7-15)6-11(10)14/h4-6H,2-3,7-8,15H2,1H3,(H,16,17,18)
InChIKeyZQJDLUAJDRUGEH-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.70
Rot. Bonds6

About N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine

N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine (PubChem CID 65272375) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine
PubChem CID65272375
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC NameN-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(NCc2ccc(CN)cc2F)n1
InChIInChI=1S/C13H17FN4S/c1-2-3-12-17-13(19-18-12)16-8-10-5-4-9(7-15)6-11(10)14/h4-6H,2-3,7-8,15H2,1H3,(H,16,17,18)
InChIKeyZQJDLUAJDRUGEH-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine (CID 65272375) is N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine is CCCc1nsc(NCc2ccc(CN)cc2F)n1.
What is the InChIKey of N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine?
The InChIKey is ZQJDLUAJDRUGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-2-3-12-17-13(19-18-12)16-8-10-5-4-9(7-15)6-11(10)14/h4-6H,2-3,7-8,15H2,1H3,(H,16,17,18).
What are the key properties of N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine?
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine has a molecular weight of 280.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65272375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).