1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-amine

C8H11N3S — CID 105158202

IUPAC1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-amine
SMILESC#CC(N)c1snnc1C(C)C
InChIInChI=1S/C8H11N3S/c1-4-6(9)8-7(5(2)3)10-11-12-8/h1,5-6H,9H2,2-3H3
InChIKeyYTSSSYKJBYIXFT-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.29
Rot. Bonds2

About 1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-amine

1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-amine (PubChem CID 105158202) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-amine.

Molecular Properties

Compound Name1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-amine
PubChem CID105158202
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-amine
SMILESC#CC(N)c1snnc1C(C)C
InChIInChI=1S/C8H11N3S/c1-4-6(9)8-7(5(2)3)10-11-12-8/h1,5-6H,9H2,2-3H3
InChIKeyYTSSSYKJBYIXFT-UHFFFAOYSA-N
XLogP1.29
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(4-propan-2-ylthiadiazol-5-yl)pentan-1-amine
CID 105126748
2-ethyl-1-(4-propan-2-ylthiadiazol-5-yl)butan-1-amine
CID 105168462
N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine
CID 105082276
(3,5-dimethylcyclohexyl)-(4-propan-2-ylthiadiazol-5-yl)methanamine
CID 105154182
1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-one
CID 105108280
2-cyclobutyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine
CID 105151560
(3,5-dimethoxyphenyl)-(4-propan-2-ylthiadiazol-5-yl)methanamine
CID 105168313
(3,4-dimethylcyclohexyl)-(4-propan-2-ylthiadiazol-5-yl)methanamine
CID 105154428
2-(4-propan-2-ylphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine
CID 105136962
(3-methylcyclohexyl)-(4-propan-2-ylthiadiazol-5-yl)methanamine
CID 105155822
2-(4-tert-butylphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine
CID 105136160
[2-(4-methyl-1,3-thiazol-2-yl)-1-(4-propan-2-ylthiadiazol-5-yl)ethyl]hydrazine
CID 105326691

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-amine?
The IUPAC name of 1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-amine (CID 105158202) is 1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-amine.
What is the SMILES notation for 1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-amine?
The canonical SMILES for 1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-amine is C#CC(N)c1snnc1C(C)C.
What is the InChIKey of 1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-amine?
The InChIKey is YTSSSYKJBYIXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-4-6(9)8-7(5(2)3)10-11-12-8/h1,5-6H,9H2,2-3H3.
What are the key properties of 1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-amine?
1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-amine has a molecular weight of 181.26 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-amine is sourced from PubChem (CID 105158202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).