5-ethyl-N-heptan-4-yl-1,3,4-thiadiazol-2-amine

C11H21N3S — CID 107648148

IUPAC5-ethyl-N-heptan-4-yl-1,3,4-thiadiazol-2-amine
SMILESCCCC(CCC)Nc1nnc(CC)s1
InChIInChI=1S/C11H21N3S/c1-4-7-9(8-5-2)12-11-14-13-10(6-3)15-11/h9H,4-8H2,1-3H3,(H,12,14)
InChIKeyXSYJQGCRTOAHTQ-UHFFFAOYSA-N
MW227.38 g/mol
LogP3.48
Rot. Bonds7

About 5-ethyl-N-heptan-4-yl-1,3,4-thiadiazol-2-amine

5-ethyl-N-heptan-4-yl-1,3,4-thiadiazol-2-amine (PubChem CID 107648148) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 5-ethyl-N-heptan-4-yl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-ethyl-N-heptan-4-yl-1,3,4-thiadiazol-2-amine
PubChem CID107648148
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name5-ethyl-N-heptan-4-yl-1,3,4-thiadiazol-2-amine
SMILESCCCC(CCC)Nc1nnc(CC)s1
InChIInChI=1S/C11H21N3S/c1-4-7-9(8-5-2)12-11-14-13-10(6-3)15-11/h9H,4-8H2,1-3H3,(H,12,14)
InChIKeyXSYJQGCRTOAHTQ-UHFFFAOYSA-N
XLogP3.48
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-heptan-4-yl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-ethyl-N-heptan-4-yl-1,3,4-thiadiazol-2-amine (CID 107648148) is 5-ethyl-N-heptan-4-yl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-ethyl-N-heptan-4-yl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-ethyl-N-heptan-4-yl-1,3,4-thiadiazol-2-amine is CCCC(CCC)Nc1nnc(CC)s1.
What is the InChIKey of 5-ethyl-N-heptan-4-yl-1,3,4-thiadiazol-2-amine?
The InChIKey is XSYJQGCRTOAHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-4-7-9(8-5-2)12-11-14-13-10(6-3)15-11/h9H,4-8H2,1-3H3,(H,12,14).
What are the key properties of 5-ethyl-N-heptan-4-yl-1,3,4-thiadiazol-2-amine?
5-ethyl-N-heptan-4-yl-1,3,4-thiadiazol-2-amine has a molecular weight of 227.38 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-heptan-4-yl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107648148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).