1-(thiadiazol-5-yl)hex-5-yn-1-amine

C8H11N3S — CID 105179633

IUPAC1-(thiadiazol-5-yl)hex-5-yn-1-amine
SMILESC#CCCCC(N)c1cnns1
InChIInChI=1S/C8H11N3S/c1-2-3-4-5-7(9)8-6-10-11-12-8/h1,6-7H,3-5,9H2
InChIKeyCFXJPECGEZDKRE-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.34
Rot. Bonds4

About 1-(thiadiazol-5-yl)hex-5-yn-1-amine

1-(thiadiazol-5-yl)hex-5-yn-1-amine (PubChem CID 105179633) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 1-(thiadiazol-5-yl)hex-5-yn-1-amine.

Molecular Properties

Compound Name1-(thiadiazol-5-yl)hex-5-yn-1-amine
PubChem CID105179633
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name1-(thiadiazol-5-yl)hex-5-yn-1-amine
SMILESC#CCCCC(N)c1cnns1
InChIInChI=1S/C8H11N3S/c1-2-3-4-5-7(9)8-6-10-11-12-8/h1,6-7H,3-5,9H2
InChIKeyCFXJPECGEZDKRE-UHFFFAOYSA-N
XLogP1.34
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(thiadiazol-5-yl)hex-5-yn-1-amine?
The IUPAC name of 1-(thiadiazol-5-yl)hex-5-yn-1-amine (CID 105179633) is 1-(thiadiazol-5-yl)hex-5-yn-1-amine.
What is the SMILES notation for 1-(thiadiazol-5-yl)hex-5-yn-1-amine?
The canonical SMILES for 1-(thiadiazol-5-yl)hex-5-yn-1-amine is C#CCCCC(N)c1cnns1.
What is the InChIKey of 1-(thiadiazol-5-yl)hex-5-yn-1-amine?
The InChIKey is CFXJPECGEZDKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-2-3-4-5-7(9)8-6-10-11-12-8/h1,6-7H,3-5,9H2.
What are the key properties of 1-(thiadiazol-5-yl)hex-5-yn-1-amine?
1-(thiadiazol-5-yl)hex-5-yn-1-amine has a molecular weight of 181.26 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiadiazol-5-yl)hex-5-yn-1-amine is sourced from PubChem (CID 105179633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).