5-(difluoromethyl)-N-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-amine

C8H9F2N3S — CID 130563464

IUPAC5-(difluoromethyl)-N-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-amine
SMILESC#CC(C)(C)Nc1nnc(C(F)F)s1
InChIInChI=1S/C8H9F2N3S/c1-4-8(2,3)11-7-13-12-6(14-7)5(9)10/h1,5H,2-3H3,(H,11,13)
InChIKeyIKKHUVAIIDJNFQ-UHFFFAOYSA-N
MW217.24 g/mol
LogP2.30
Rot. Bonds3

About 5-(difluoromethyl)-N-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-amine

5-(difluoromethyl)-N-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 130563464) has the molecular formula C8H9F2N3S and a molecular weight of 217.24 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(difluoromethyl)-N-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-amine
PubChem CID130563464
Molecular FormulaC8H9F2N3S
Molecular Weight217.24 g/mol
Exact Mass217.05
IUPAC Name5-(difluoromethyl)-N-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-amine
SMILESC#CC(C)(C)Nc1nnc(C(F)F)s1
InChIInChI=1S/C8H9F2N3S/c1-4-8(2,3)11-7-13-12-6(14-7)5(9)10/h1,5H,2-3H3,(H,11,13)
InChIKeyIKKHUVAIIDJNFQ-UHFFFAOYSA-N
XLogP2.30
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 52.30
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

1,3,4-Thiadiazol-2-amine, 5-trifluoromethyl-N-(1,1-dimethylethyl)-
CID 545453
1,3,4-Thiadiazol-2-amine, N-tert-butyl-5-methyl-
CID 575393
5-methyl-N-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazol-2-amine
CID 106214902
N-pent-1-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106231290
N-(3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106329757
N-hex-5-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448628
N-pent-4-yn-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448669
N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449697
N-(2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449767
N-(2-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449768
N-(1-methylcyclopropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449771
N-pent-3-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449783

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(difluoromethyl)-N-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-amine (CID 130563464) is 5-(difluoromethyl)-N-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(difluoromethyl)-N-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(difluoromethyl)-N-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-amine is C#CC(C)(C)Nc1nnc(C(F)F)s1.
What is the InChIKey of 5-(difluoromethyl)-N-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is IKKHUVAIIDJNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3S/c1-4-8(2,3)11-7-13-12-6(14-7)5(9)10/h1,5H,2-3H3,(H,11,13).
What are the key properties of 5-(difluoromethyl)-N-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-amine?
5-(difluoromethyl)-N-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 217.24 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 130563464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).