1-(4-tert-butylthiadiazol-5-yl)hex-4-yn-1-amine

C12H19N3S — CID 105181379

IUPAC1-(4-tert-butylthiadiazol-5-yl)hex-4-yn-1-amine
SMILESCC#CCCC(N)c1snnc1C(C)(C)C
InChIInChI=1S/C12H19N3S/c1-5-6-7-8-9(13)10-11(12(2,3)4)14-15-16-10/h9H,7-8,13H2,1-4H3
InChIKeyVLTYIYBCDJWZPT-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.64
Rot. Bonds3

About 1-(4-tert-butylthiadiazol-5-yl)hex-4-yn-1-amine

1-(4-tert-butylthiadiazol-5-yl)hex-4-yn-1-amine (PubChem CID 105181379) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-(4-tert-butylthiadiazol-5-yl)hex-4-yn-1-amine.

Molecular Properties

Compound Name1-(4-tert-butylthiadiazol-5-yl)hex-4-yn-1-amine
PubChem CID105181379
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name1-(4-tert-butylthiadiazol-5-yl)hex-4-yn-1-amine
SMILESCC#CCCC(N)c1snnc1C(C)(C)C
InChIInChI=1S/C12H19N3S/c1-5-6-7-8-9(13)10-11(12(2,3)4)14-15-16-10/h9H,7-8,13H2,1-4H3
InChIKeyVLTYIYBCDJWZPT-UHFFFAOYSA-N
XLogP2.64
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.64
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

1-(4-tert-butylthiadiazol-5-yl)pentan-1-amine
CID 105125244
1-(4-tert-butylthiadiazol-5-yl)pent-4-en-1-amine
CID 105153331
1-(4-tert-butylthiadiazol-5-yl)-2-cyclopropylethanamine
CID 105152767
1-(4-tert-butylthiadiazol-5-yl)-2-cyclohexylethanamine
CID 105135537
1-(4-tert-butylthiadiazol-5-yl)pent-4-yn-1-ol
CID 105098628
1-(4-tert-butylthiadiazol-5-yl)-2-(2,6-difluorophenyl)ethanamine
CID 105190570
1-(4-tert-butylthiadiazol-5-yl)-2-(2-chlorophenyl)ethanamine
CID 105096256
1-(4-tert-butylthiadiazol-5-yl)-2-(2,4-difluorophenyl)ethanamine
CID 105117237
[1-(4-tert-butylthiadiazol-5-yl)-4-methylpentyl]hydrazine
CID 105294316
1-(3-chlorothiophen-2-yl)hex-4-yn-1-amine
CID 105037487
1-(4-tert-butylthiadiazol-5-yl)ethylhydrazine
CID 105282656
(4-tert-butylthiadiazol-5-yl)-(4-ethoxyphenyl)methanamine
CID 105140754

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylthiadiazol-5-yl)hex-4-yn-1-amine?
The IUPAC name of 1-(4-tert-butylthiadiazol-5-yl)hex-4-yn-1-amine (CID 105181379) is 1-(4-tert-butylthiadiazol-5-yl)hex-4-yn-1-amine.
What is the SMILES notation for 1-(4-tert-butylthiadiazol-5-yl)hex-4-yn-1-amine?
The canonical SMILES for 1-(4-tert-butylthiadiazol-5-yl)hex-4-yn-1-amine is CC#CCCC(N)c1snnc1C(C)(C)C.
What is the InChIKey of 1-(4-tert-butylthiadiazol-5-yl)hex-4-yn-1-amine?
The InChIKey is VLTYIYBCDJWZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-5-6-7-8-9(13)10-11(12(2,3)4)14-15-16-10/h9H,7-8,13H2,1-4H3.
What are the key properties of 1-(4-tert-butylthiadiazol-5-yl)hex-4-yn-1-amine?
1-(4-tert-butylthiadiazol-5-yl)hex-4-yn-1-amine has a molecular weight of 237.37 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylthiadiazol-5-yl)hex-4-yn-1-amine is sourced from PubChem (CID 105181379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).