5-(aminomethyl)-N-benzyl-N-ethyl-1,3,4-thiadiazol-2-amine

C12H16N4S — CID 96663376

IUPAC5-(aminomethyl)-N-benzyl-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCN(Cc1ccccc1)c1nnc(CN)s1
InChIInChI=1S/C12H16N4S/c1-2-16(9-10-6-4-3-5-7-10)12-15-14-11(8-13)17-12/h3-7H,2,8-9,13H2,1H3
InChIKeyWOIFEHVCGCQUMG-UHFFFAOYSA-N
MW248.36 g/mol
LogP2.02
Rot. Bonds5

About 5-(aminomethyl)-N-benzyl-N-ethyl-1,3,4-thiadiazol-2-amine

5-(aminomethyl)-N-benzyl-N-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 96663376) has the molecular formula C12H16N4S and a molecular weight of 248.36 g/mol. Its IUPAC name is 5-(aminomethyl)-N-benzyl-N-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(aminomethyl)-N-benzyl-N-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID96663376
Molecular FormulaC12H16N4S
Molecular Weight248.36 g/mol
Exact Mass248.11
IUPAC Name5-(aminomethyl)-N-benzyl-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCN(Cc1ccccc1)c1nnc(CN)s1
InChIInChI=1S/C12H16N4S/c1-2-16(9-10-6-4-3-5-7-10)12-15-14-11(8-13)17-12/h3-7H,2,8-9,13H2,1H3
InChIKeyWOIFEHVCGCQUMG-UHFFFAOYSA-N
XLogP2.02
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-benzyl-N-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(aminomethyl)-N-benzyl-N-ethyl-1,3,4-thiadiazol-2-amine (CID 96663376) is 5-(aminomethyl)-N-benzyl-N-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(aminomethyl)-N-benzyl-N-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(aminomethyl)-N-benzyl-N-ethyl-1,3,4-thiadiazol-2-amine is CCN(Cc1ccccc1)c1nnc(CN)s1.
What is the InChIKey of 5-(aminomethyl)-N-benzyl-N-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is WOIFEHVCGCQUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-2-16(9-10-6-4-3-5-7-10)12-15-14-11(8-13)17-12/h3-7H,2,8-9,13H2,1H3.
What are the key properties of 5-(aminomethyl)-N-benzyl-N-ethyl-1,3,4-thiadiazol-2-amine?
5-(aminomethyl)-N-benzyl-N-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 248.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-benzyl-N-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 96663376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).