3-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine

C9H14F3N3S — CID 79840088

IUPAC3-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(NCCCC(F)(F)F)n1
InChIInChI=1S/C9H14F3N3S/c1-6(2)7-14-8(16-15-7)13-5-3-4-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyKNKYPYAXOAJQJT-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.42
Rot. Bonds5

About 3-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine

3-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine (PubChem CID 79840088) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is 3-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
PubChem CID79840088
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC Name3-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(NCCCC(F)(F)F)n1
InChIInChI=1S/C9H14F3N3S/c1-6(2)7-14-8(16-15-7)13-5-3-4-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyKNKYPYAXOAJQJT-UHFFFAOYSA-N
XLogP3.42
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine (CID 79840088) is 3-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine is CC(C)c1nsc(NCCCC(F)(F)F)n1.
What is the InChIKey of 3-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is KNKYPYAXOAJQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-6(2)7-14-8(16-15-7)13-5-3-4-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of 3-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine?
3-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 253.29 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 79840088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).