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

C12H16N4S — CID 65275887

IUPACN-[[2-(aminomethyl)phenyl]methyl]-3-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(NCc2ccccc2CN)n1
InChIInChI=1S/C12H16N4S/c1-2-11-15-12(17-16-11)14-8-10-6-4-3-5-9(10)7-13/h3-6H,2,7-8,13H2,1H3,(H,14,15,16)
InChIKeyMULCBCNWNJYAJK-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.17
Rot. Bonds5

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

N-[[2-(aminomethyl)phenyl]methyl]-3-ethyl-1,2,4-thiadiazol-5-amine (PubChem CID 65275887) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is N-[[2-(aminomethyl)phenyl]methyl]-3-ethyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[[2-(aminomethyl)phenyl]methyl]-3-ethyl-1,2,4-thiadiazol-5-amine
PubChem CID65275887
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC NameN-[[2-(aminomethyl)phenyl]methyl]-3-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(NCc2ccccc2CN)n1
InChIInChI=1S/C12H16N4S/c1-2-11-15-12(17-16-11)14-8-10-6-4-3-5-9(10)7-13/h3-6H,2,7-8,13H2,1H3,(H,14,15,16)
InChIKeyMULCBCNWNJYAJK-UHFFFAOYSA-N
XLogP2.17
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-3-ethyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-3-ethyl-1,2,4-thiadiazol-5-amine (CID 65275887) is N-[[2-(aminomethyl)phenyl]methyl]-3-ethyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[[2-(aminomethyl)phenyl]methyl]-3-ethyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[[2-(aminomethyl)phenyl]methyl]-3-ethyl-1,2,4-thiadiazol-5-amine is CCc1nsc(NCc2ccccc2CN)n1.
What is the InChIKey of N-[[2-(aminomethyl)phenyl]methyl]-3-ethyl-1,2,4-thiadiazol-5-amine?
The InChIKey is MULCBCNWNJYAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-2-11-15-12(17-16-11)14-8-10-6-4-3-5-9(10)7-13/h3-6H,2,7-8,13H2,1H3,(H,14,15,16).
What are the key properties of N-[[2-(aminomethyl)phenyl]methyl]-3-ethyl-1,2,4-thiadiazol-5-amine?
N-[[2-(aminomethyl)phenyl]methyl]-3-ethyl-1,2,4-thiadiazol-5-amine has a molecular weight of 248.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)phenyl]methyl]-3-ethyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65275887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).