N-propyl-1-(thiadiazol-5-yl)prop-2-yn-1-amine

C8H11N3S — CID 105158347

IUPACN-propyl-1-(thiadiazol-5-yl)prop-2-yn-1-amine
SMILESC#CC(NCCC)c1cnns1
InChIInChI=1S/C8H11N3S/c1-3-5-9-7(4-2)8-6-10-11-12-8/h2,6-7,9H,3,5H2,1H3
InChIKeyHWURPXSJLRWTFQ-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.21
Rot. Bonds4

About N-propyl-1-(thiadiazol-5-yl)prop-2-yn-1-amine

N-propyl-1-(thiadiazol-5-yl)prop-2-yn-1-amine (PubChem CID 105158347) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is N-propyl-1-(thiadiazol-5-yl)prop-2-yn-1-amine.

Molecular Properties

Compound NameN-propyl-1-(thiadiazol-5-yl)prop-2-yn-1-amine
PubChem CID105158347
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC NameN-propyl-1-(thiadiazol-5-yl)prop-2-yn-1-amine
SMILESC#CC(NCCC)c1cnns1
InChIInChI=1S/C8H11N3S/c1-3-5-9-7(4-2)8-6-10-11-12-8/h2,6-7,9H,3,5H2,1H3
InChIKeyHWURPXSJLRWTFQ-UHFFFAOYSA-N
XLogP1.21
TPSA37.81 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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propyl-1-(thiadiazol-5-yl)prop-2-yn-1-amine?
The IUPAC name of N-propyl-1-(thiadiazol-5-yl)prop-2-yn-1-amine (CID 105158347) is N-propyl-1-(thiadiazol-5-yl)prop-2-yn-1-amine.
What is the SMILES notation for N-propyl-1-(thiadiazol-5-yl)prop-2-yn-1-amine?
The canonical SMILES for N-propyl-1-(thiadiazol-5-yl)prop-2-yn-1-amine is C#CC(NCCC)c1cnns1.
What is the InChIKey of N-propyl-1-(thiadiazol-5-yl)prop-2-yn-1-amine?
The InChIKey is HWURPXSJLRWTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-3-5-9-7(4-2)8-6-10-11-12-8/h2,6-7,9H,3,5H2,1H3.
What are the key properties of N-propyl-1-(thiadiazol-5-yl)prop-2-yn-1-amine?
N-propyl-1-(thiadiazol-5-yl)prop-2-yn-1-amine has a molecular weight of 181.26 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-1-(thiadiazol-5-yl)prop-2-yn-1-amine is sourced from PubChem (CID 105158347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).