5-[[butan-2-yl(butyl)amino]methyl]-N-ethyl-1,3,4-thiadiazol-2-amine

C13H26N4S — CID 80607146

IUPAC5-[[butan-2-yl(butyl)amino]methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCCCN(Cc1nnc(NCC)s1)C(C)CC
InChIInChI=1S/C13H26N4S/c1-5-8-9-17(11(4)6-2)10-12-15-16-13(18-12)14-7-3/h11H,5-10H2,1-4H3,(H,14,16)
InChIKeyLOHDKCISVBPRSQ-UHFFFAOYSA-N
MW270.45 g/mol
LogP3.37
Rot. Bonds9

About 5-[[butan-2-yl(butyl)amino]methyl]-N-ethyl-1,3,4-thiadiazol-2-amine

5-[[butan-2-yl(butyl)amino]methyl]-N-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 80607146) has the molecular formula C13H26N4S and a molecular weight of 270.45 g/mol. Its IUPAC name is 5-[[butan-2-yl(butyl)amino]methyl]-N-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[butan-2-yl(butyl)amino]methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID80607146
Molecular FormulaC13H26N4S
Molecular Weight270.45 g/mol
Exact Mass270.19
IUPAC Name5-[[butan-2-yl(butyl)amino]methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCCCN(Cc1nnc(NCC)s1)C(C)CC
InChIInChI=1S/C13H26N4S/c1-5-8-9-17(11(4)6-2)10-12-15-16-13(18-12)14-7-3/h11H,5-10H2,1-4H3,(H,14,16)
InChIKeyLOHDKCISVBPRSQ-UHFFFAOYSA-N
XLogP3.37
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[butan-2-yl(butyl)amino]methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[butan-2-yl(butyl)amino]methyl]-N-ethyl-1,3,4-thiadiazol-2-amine (CID 80607146) is 5-[[butan-2-yl(butyl)amino]methyl]-N-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[butan-2-yl(butyl)amino]methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[butan-2-yl(butyl)amino]methyl]-N-ethyl-1,3,4-thiadiazol-2-amine is CCCCN(Cc1nnc(NCC)s1)C(C)CC.
What is the InChIKey of 5-[[butan-2-yl(butyl)amino]methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is LOHDKCISVBPRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4S/c1-5-8-9-17(11(4)6-2)10-12-15-16-13(18-12)14-7-3/h11H,5-10H2,1-4H3,(H,14,16).
What are the key properties of 5-[[butan-2-yl(butyl)amino]methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
5-[[butan-2-yl(butyl)amino]methyl]-N-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 270.45 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butan-2-yl(butyl)amino]methyl]-N-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80607146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).