2-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]butan-1-amine

C7H14N4S — CID 91100561

IUPAC2-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]butan-1-amine
SMILESCCC(CN)c1nnc(CN)s1
InChIInChI=1S/C7H14N4S/c1-2-5(3-8)7-11-10-6(4-9)12-7/h5H,2-4,8-9H2,1H3
InChIKeyUJBRDCAZSIAVIS-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.45
Rot. Bonds4

About 2-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]butan-1-amine

2-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]butan-1-amine (PubChem CID 91100561) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name2-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]butan-1-amine
PubChem CID91100561
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Name2-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]butan-1-amine
SMILESCCC(CN)c1nnc(CN)s1
InChIInChI=1S/C7H14N4S/c1-2-5(3-8)7-11-10-6(4-9)12-7/h5H,2-4,8-9H2,1H3
InChIKeyUJBRDCAZSIAVIS-UHFFFAOYSA-N
XLogP0.45
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]butan-1-amine?
The IUPAC name of 2-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]butan-1-amine (CID 91100561) is 2-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]butan-1-amine.
What is the SMILES notation for 2-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]butan-1-amine?
The canonical SMILES for 2-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]butan-1-amine is CCC(CN)c1nnc(CN)s1.
What is the InChIKey of 2-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]butan-1-amine?
The InChIKey is UJBRDCAZSIAVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-2-5(3-8)7-11-10-6(4-9)12-7/h5H,2-4,8-9H2,1H3.
What are the key properties of 2-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]butan-1-amine?
2-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]butan-1-amine has a molecular weight of 186.28 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]butan-1-amine is sourced from PubChem (CID 91100561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).