5-pentan-2-yl-1,3,4-thiadiazol-2-amine

C7H13N3S — CID 4777940

IUPAC5-pentan-2-yl-1,3,4-thiadiazol-2-amine
SMILESCCCC(C)c1nnc(N)s1
InChIInChI=1S/C7H13N3S/c1-3-4-5(2)6-9-10-7(8)11-6/h5H,3-4H2,1-2H3,(H2,8,10)
InChIKeyHOHNTLTVCFMTLE-UHFFFAOYSA-N
MW171.27 g/mol
LogP2.02
Rot. Bonds3

About 5-pentan-2-yl-1,3,4-thiadiazol-2-amine

5-pentan-2-yl-1,3,4-thiadiazol-2-amine (PubChem CID 4777940) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 5-pentan-2-yl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-pentan-2-yl-1,3,4-thiadiazol-2-amine
PubChem CID4777940
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name5-pentan-2-yl-1,3,4-thiadiazol-2-amine
SMILESCCCC(C)c1nnc(N)s1
InChIInChI=1S/C7H13N3S/c1-3-4-5(2)6-9-10-7(8)11-6/h5H,3-4H2,1-2H3,(H2,8,10)
InChIKeyHOHNTLTVCFMTLE-UHFFFAOYSA-N
XLogP2.02
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-pentan-2-yl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-pentan-2-yl-1,3,4-thiadiazol-2-amine (CID 4777940) is 5-pentan-2-yl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-pentan-2-yl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-pentan-2-yl-1,3,4-thiadiazol-2-amine is CCCC(C)c1nnc(N)s1.
What is the InChIKey of 5-pentan-2-yl-1,3,4-thiadiazol-2-amine?
The InChIKey is HOHNTLTVCFMTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-3-4-5(2)6-9-10-7(8)11-6/h5H,3-4H2,1-2H3,(H2,8,10).
What are the key properties of 5-pentan-2-yl-1,3,4-thiadiazol-2-amine?
5-pentan-2-yl-1,3,4-thiadiazol-2-amine has a molecular weight of 171.27 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentan-2-yl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 4777940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).